5-acetamido-1-(2-methoxyethyl)-N-[(1S)-1-phenylethyl]-2-(pyridin-2-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 382798
• 分子式: C26H27N5O3
• 平均质量: 457.52428
• 单一同位素质量: 457.21138975
• SMILES: n1(c(nc2c1c(C(=O)N[C@H](c1ccccc1)C)cc(c2)NC(=O)C)c1ncccc1)CCOC
• Canonical SMILES: COCCn1c(nc2c1c(cc(c2)NC(=O)C)C(=O)N[C@H](c1ccccc1)C)c1ccccn1
• InChI: InChI=1S/C26H27N5O3/c1-17(19-9-5-4-6-10-19)28-26(33)21-15-20(29-18(2)32)16-23-24(21)31(13-14-34-3)25(30-23)22-11-7-8-12-27-22/h4-12,15-17H,13-14H2,1-3H3,(H,28,33)(H,29,32)/t17-/m0/s1
• InChIKey: NPVSKBKUOUHNNU-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetamido-1-(2-methoxyethyl)-N-[(1S)-1-phenylethyl]-2-(pyridin-2-yl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-acetamido-3-(2-methoxyethyl)-N-[(1S)-1-phenylethyl]-2-(pyridin-2-yl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-1-(2-methoxyethyl)-N-[(1S)-1-phenylethyl]-2-(2-pyridinyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.555809
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0821888
• LogD (pH = 7.4): 3.0822268
• Log P: 3.0822275
• 摩尔折射率: 141.3509 cm^3
• 极化性: 51.156414 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.44
• LOG S: -6.48
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7