5-(2-methoxyacetamido)-N-[(3-methoxyphenyl)methyl]-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 352685
• 分子式: C27H28N4O4
• 平均质量: 472.53562
• 单一同位素质量: 472.2110554
• SMILES: c1(c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC)C(=O)NCc1cc(OC)ccc1
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NCc1cccc(c1)OC)CCc1ccccc1
• InChI: InChI=1S/C27H28N4O4/c1-34-17-25(32)30-21-14-23(27(33)28-16-20-9-6-10-22(13-20)35-2)26-24(15-21)29-18-31(26)12-11-19-7-4-3-5-8-19/h3-10,13-15,18H,11-12,16-17H2,1-2H3,(H,28,33)(H,30,32)
• InChIKey: QILXLNUQRGGWRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxyacetamido)-N-[(3-methoxyphenyl)methyl]-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-(2-methoxyacetamido)-N-[(3-methoxyphenyl)methyl]-3-(2-phenylethyl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(methoxyacetyl)amino]-N-(3-methoxybenzyl)-1-(2-phenylethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.372017
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1312401
• LogD (pH = 7.4): 3.2000437
• Log P: 3.2010214
• 摩尔折射率: 135.6001 cm^3
• 极化性: 51.964607 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.14
• LOG S: -5.79
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8