N-(cyclopropylmethyl)-5-(2-methoxyacetamido)-N-(oxolan-2-ylmethyl)-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 336254
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: c1(C(=O)N(CC2CC2)CC2OCCC2)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N(CC1CCCO1)CC1CC1)CCc1ccccc1
• InChI: InChI=1S/C28H34N4O4/c1-35-18-26(33)30-22-14-24(28(34)32(16-21-9-10-21)17-23-8-5-13-36-23)27-25(15-22)29-19-31(27)12-11-20-6-3-2-4-7-20/h2-4,6-7,14-15,19,21,23H,5,8-13,16-18H2,1H3,(H,30,33)
• InChIKey: UTGZBMHDKAHDJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-5-(2-methoxyacetamido)-N-(oxolan-2-ylmethyl)-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-6-(2-methoxyacetamido)-N-(oxolan-2-ylmethyl)-3-(2-phenylethyl)-1,3-benzodiazole-4-carboxamide
• 别名: N-(cyclopropylmethyl)-5-[(methoxyacetyl)amino]-1-(2-phenylethyl)-N-(tetrahydro-2-furanylmethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.374244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9898336
• LogD (pH = 7.4): 3.0561235
• Log P: 3.057062
• 摩尔折射率: 139.6177 cm^3
• 极化性: 53.82344 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.61
• LOG S: -5.48
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 10