7-(2-methoxyacetamido)-N,1-dimethyl-2-phenyl-N-(thiophen-3-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 500509
• 分子式: C24H24N4O3S
• 平均质量: 448.53736
• 单一同位素质量: 448.15691165
• SMILES: n1(c(nc2c1c(NC(=O)COC)cc(C(=O)N(Cc1cscc1)C)c2)c1ccccc1)C
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)N(Cc1cscc1)C
• InChI: InChI=1S/C24H24N4O3S/c1-27(13-16-9-10-32-15-16)24(30)18-11-19(25-21(29)14-31-3)22-20(12-18)26-23(28(22)2)17-7-5-4-6-8-17/h4-12,15H,13-14H2,1-3H3,(H,25,29)
• InChIKey: WDKKVFUDBLGLCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyacetamido)-N,1-dimethyl-2-phenyl-N-(thiophen-3-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-(2-methoxyacetamido)-N,1-dimethyl-2-phenyl-N-(thiophen-3-ylmethyl)-1,3-benzodiazole-5-carboxamide
• 别名: 7-[(methoxyacetyl)amino]-N,1-dimethyl-2-phenyl-N-(3-thienylmethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.539701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3501222
• LogD (pH = 7.4): 3.3741012
• Log P: 3.3744466
• 摩尔折射率: 136.8734 cm^3
• 极化性: 48.84181 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.6
• LOG S: -5.89
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6