N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-7-(2-methoxyacetamido)-N,1-dimethyl-2-(pyridin-3-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 577281
• 分子式: C27H27N5O4
• 平均质量: 485.53438
• 单一同位素质量: 485.20630437
• SMILES: c1(n(c2c(n1)cc(C(=O)N(CC1Oc3c(C1)cccc3)C)cc2NC(=O)COC)C)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1cccnc1)C(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C27H27N5O4/c1-31(15-20-11-17-7-4-5-9-23(17)36-20)27(34)19-12-21(29-24(33)16-35-3)25-22(13-19)30-26(32(25)2)18-8-6-10-28-14-18/h4-10,12-14,20H,11,15-16H2,1-3H3,(H,29,33)
• InChIKey: JMPHATWYPACQHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-7-(2-methoxyacetamido)-N,1-dimethyl-2-(pyridin-3-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-7-(2-methoxyacetamido)-N,1-dimethyl-2-(pyridin-3-yl)-1,3-benzodiazole-5-carboxamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-7-[(methoxyacetyl)amino]-N,1-dimethyl-2-(3-pyridinyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.536882
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3666067
• LogD (pH = 7.4): 2.395158
• Log P: 2.3955643
• 摩尔折射率: 146.5301 cm^3
• 极化性: 52.932423 Å^3
• 极化表面积: 98.58 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: 7
• 质子供体: 1
• Log P: 2.62
• LOG S: -6.0
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6