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

• ChemBase编号: 824999
• 分子式: C27H27N5O4
• 平均质量: 485.53438
• 单一同位素质量: 485.20630437
• SMILES: n1(c(nc2c1c(C(=O)NCC1c3c(CCO1)cccc3)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCC1OCCc2c1cccc2)C)c1ccncc1
• InChI: InChI=1S/C27H27N5O4/c1-32-25-21(27(34)29-15-23-20-6-4-3-5-17(20)9-12-36-23)13-19(30-24(33)16-35-2)14-22(25)31-26(32)18-7-10-28-11-8-18/h3-8,10-11,13-14,23H,9,12,15-16H2,1-2H3,(H,29,34)(H,30,33)
• InChIKey: JLWDATHYHAMWPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-(2-methoxyacetamido)-1-methyl-2-(pyridin-4-yl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-6-(2-methoxyacetamido)-3-methyl-2-(pyridin-4-yl)-1,3-benzodiazole-4-carboxamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-[(methoxyacetyl)amino]-1-methyl-2-(4-pyridinyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.371189
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1696384
• LogD (pH = 7.4): 2.2048693
• Log P: 2.2053363
• 摩尔折射率: 146.7373 cm^3
• 极化性: 52.864155 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: -5.9
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 6