N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-7-(2-methoxyacetamido)-1-methyl-2-(pyridin-3-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 511012
• 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)NCC1c3c(CCO1)cccc3)cc2NC(=O)COC)C)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1cccnc1)C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C27H27N5O4/c1-32-25-21(30-24(33)16-35-2)12-19(13-22(25)31-26(32)18-7-5-10-28-14-18)27(34)29-15-23-20-8-4-3-6-17(20)9-11-36-23/h3-8,10,12-14,23H,9,11,15-16H2,1-2H3,(H,29,34)(H,30,33)
• InChIKey: KJMHTAVPSHASSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-7-(2-methoxyacetamido)-1-methyl-2-(pyridin-3-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-7-(2-methoxyacetamido)-1-methyl-2-(pyridin-3-yl)-1,3-benzodiazole-5-carboxamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-7-[(methoxyacetyl)amino]-1-methyl-2-(3-pyridinyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.536689
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1759093
• LogD (pH = 7.4): 2.2049236
• Log P: 2.2053363
• 摩尔折射率: 146.7373 cm^3
• 极化性: 52.86601 Å^3
• 极化表面积: 107.37 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: 2
• Log P: 2.55
• LOG S: -6.18
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 6