5-acetamido-1-(2-methoxyethyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-(pyridin-2-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 362563
• 分子式: C27H29N5O4
• 平均质量: 487.55026
• 单一同位素质量: 487.22195443
• SMILES: n1(c(nc2c1c(C(=O)N[C@@H](c1ccc(cc1)OC)C)cc(c2)NC(=O)C)c1ncccc1)CCOC
• Canonical SMILES: COCCn1c(nc2c1c(cc(c2)NC(=O)C)C(=O)N[C@@H](c1ccc(cc1)OC)C)c1ccccn1
• InChI: InChI=1S/C27H29N5O4/c1-17(19-8-10-21(36-4)11-9-19)29-27(34)22-15-20(30-18(2)33)16-24-25(22)32(13-14-35-3)26(31-24)23-7-5-6-12-28-23/h5-12,15-17H,13-14H2,1-4H3,(H,29,34)(H,30,33)/t17-/m1/s1
• InChIKey: KRNZXTOGMOOXLU-QGZVFWFLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.557562
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9245174
• LogD (pH = 7.4): 2.9245555
• Log P: 2.9245563
• 摩尔折射率: 147.8141 cm^3
• 极化性: 53.667595 Å^3
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.36
• LOG S: -6.21
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 7