5-methanesulfonamido-N-[(3S)-2-oxoazepan-3-yl]-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 526084
• 分子式: C23H27N5O4S
• 平均质量: 469.55658
• 单一同位素质量: 469.17837537
• SMILES: c1(C(=O)N[C@@H]2C(=O)NCCCC2)c2c(ncn2CCc2ccccc2)cc(NS(=O)(=O)C)c1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1cc(cc2c1n(CCc1ccccc1)cn2)NS(=O)(=O)C
• InChI: InChI=1S/C23H27N5O4S/c1-33(31,32)27-17-13-18(22(29)26-19-9-5-6-11-24-23(19)30)21-20(14-17)25-15-28(21)12-10-16-7-3-2-4-8-16/h2-4,7-8,13-15,19,27H,5-6,9-12H2,1H3,(H,24,30)(H,26,29)/t19-/m0/s1
• InChIKey: IOIKTJZHPOCACU-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonamido-N-[(3S)-2-oxoazepan-3-yl]-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-methanesulfonamido-N-[(3S)-2-oxoazepan-3-yl]-3-(2-phenylethyl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(methylsulfonyl)amino]-N-[(3S)-2-oxo-3-azepanyl]-1-(2-phenylethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 8.198027
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.67318815
• LogD (pH = 7.4): 0.8373774
• Log P: 0.9008091
• 摩尔折射率: 124.5819 cm^3
• 极化性: 49.289917 Å^3
• 极化表面积: 122.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.45
• LOG S: -3.66
• 极化表面积: 122.19 Å^2
• 可自由旋转的化学键: 6