N-{[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 503352
• Molecular Formular: C33H34N4O3
• Molecular Mass: 534.64806
• Monoisotopic Mass: 534.26309097
• SMILES: N(C(=O)c1cc(Cn2nccc2)ccc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OC2Cc3c(C2)cccc3)cc1
• Canonical SMILES: O=C(N([C@H]1CCCCNC1=O)Cc1ccc(cc1)OC1Cc2c(C1)cccc2)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C33H34N4O3/c38-32-31(11-3-4-16-34-32)37(33(39)28-10-5-7-25(19-28)22-36-18-6-17-35-36)23-24-12-14-29(15-13-24)40-30-20-26-8-1-2-9-27(26)21-30/h1-2,5-10,12-15,17-19,30-31H,3-4,11,16,20-23H2,(H,34,38)/t31-/m0/s1
• InChIKey: WHJANOXAUYWFEE-HKBQPEDESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-[4-(2,3-dihydro-1H-inden-2-yloxy)benzyl]-N-[(3S)-2-oxo-3-azepanyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.767423
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.060079
• LogD (pH = 7.4): 5.0602007
• Log P: 5.060202
• Molar Refractivity: 166.5598 cm^3
• Polarizability: 59.19165 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.72
• LOG S: -7.41
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 8