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

• ChemBase编号: 319550
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: c1(c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC)C(=O)NCC1CC1
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NCC1CC1)CCc1ccccc1
• InChI: InChI=1S/C23H26N4O3/c1-30-14-21(28)26-18-11-19(23(29)24-13-17-7-8-17)22-20(12-18)25-15-27(22)10-9-16-5-3-2-4-6-16/h2-6,11-12,15,17H,7-10,13-14H2,1H3,(H,24,29)(H,26,28)
• InChIKey: FAKCBALKCMATLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.372383
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3444593
• LogD (pH = 7.4): 2.4138105
• Log P: 2.4147968
• 摩尔折射率: 116.4663 cm^3
• 极化性: 44.65092 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 2
• Log P: 3.22
• LOG S: -5.27
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8