2-benzyl-1-methyl-N-[(3S)-2-oxoazepan-3-yl]-5-propanamido-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 861766
• Molecular Formular: C25H29N5O3
• Molecular Mass: 447.52946
• Monoisotopic Mass: 447.22703981
• SMILES: c1(c2n(c(nc2cc(c1)NC(=O)CC)Cc1ccccc1)C)C(=O)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: CCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N[C@H]1CCCCNC1=O)C)Cc1ccccc1
• InChI: InChI=1S/C25H29N5O3/c1-3-22(31)27-17-14-18(24(32)29-19-11-7-8-12-26-25(19)33)23-20(15-17)28-21(30(23)2)13-16-9-5-4-6-10-16/h4-6,9-10,14-15,19H,3,7-8,11-13H2,1-2H3,(H,26,33)(H,27,31)(H,29,32)/t19-/m0/s1
• InChIKey: ZZUBNYNUCGWMQW-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-1-methyl-N-[(3S)-2-oxoazepan-3-yl]-5-propanamido-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 2-benzyl-3-methyl-N-[(3S)-2-oxoazepan-3-yl]-6-propanamido-1,3-benzodiazole-4-carboxamide
• Synonyms: 2-benzyl-1-methyl-N-[(3S)-2-oxo-3-azepanyl]-5-(propionylamino)-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.267215
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3039856
• LogD (pH = 7.4): 2.4086578
• Log P: 2.4101863
• Molar Refractivity: 127.1836 cm^3
• Polarizability: 48.84705 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.08
• LOG S: -4.96
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 5