3-chloro-N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide

• ChemBase ID: 389047
• Molecular Formular: C28H30ClN3O4
• Molecular Mass: 508.0085
• Monoisotopic Mass: 507.19248414
• SMILES: N(C(=O)c1cc(Cl)ccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1ncccc1)OC
• Canonical SMILES: COc1cc(ccc1OCCc1ccccn1)CN(C(=O)c1cccc(c1)Cl)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C28H30ClN3O4/c1-35-26-17-20(11-12-25(26)36-16-13-23-9-2-4-14-30-23)19-32(24-10-3-5-15-31-27(24)33)28(34)21-7-6-8-22(29)18-21/h2,4,6-9,11-12,14,17-18,24H,3,5,10,13,15-16,19H2,1H3,(H,31,33)/t24-/m0/s1
• InChIKey: TYFSDJFWIXPGPR-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
• IUPAC Traditional name: 3-chloro-N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
• Synonyms: 3-chloro-N-{3-methoxy-4-[2-(2-pyridinyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.123231
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8787904
• LogD (pH = 7.4): 4.063728
• Log P: 4.066738
• Molar Refractivity: 138.5973 cm^3
• Polarizability: 53.497585 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.18
• LOG S: -6.09
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 8