1-benzyl-N,2-dimethyl-5-(2-methylpropanamido)-N-[2-(oxan-2-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 614082
• 分子式: C28H36N4O3
• 平均质量: 476.61044
• 单一同位素质量: 476.27874103
• SMILES: n1(c2c(C(=O)N(CCC3OCCCC3)C)cc(NC(=O)C(C)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: O=C(C(C)C)Nc1cc2nc(n(c2c(c1)C(=O)N(CCC1CCCCO1)C)Cc1ccccc1)C
• InChI: InChI=1S/C28H36N4O3/c1-19(2)27(33)30-22-16-24(28(34)31(4)14-13-23-12-8-9-15-35-23)26-25(17-22)29-20(3)32(26)18-21-10-6-5-7-11-21/h5-7,10-11,16-17,19,23H,8-9,12-15,18H2,1-4H3,(H,30,33)
• InChIKey: SQZYDWKGBDTPKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N,2-dimethyl-5-(2-methylpropanamido)-N-[2-(oxan-2-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 3-benzyl-N,2-dimethyl-6-(2-methylpropanamido)-N-[2-(oxan-2-yl)ethyl]-1,3-benzodiazole-4-carboxamide
• 别名: 1-benzyl-5-(isobutyrylamino)-N,2-dimethyl-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.318865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8170438
• LogD (pH = 7.4): 4.029463
• Log P: 4.03306
• 摩尔折射率: 139.5758 cm^3
• 极化性: 53.86099 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 4.36
• LOG S: -7.39
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7