5-(2-methoxyacetamido)-1-methyl-N-[(1-phenylcyclopentyl)methyl]-2-(pyridin-4-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 381990
• 分子式: C29H31N5O3
• 平均质量: 497.58814
• 单一同位素质量: 497.24268988
• SMILES: n1(c(nc2c1c(C(=O)NCC1(c3ccccc3)CCCC1)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCC1(CCCC1)c1ccccc1)C)c1ccncc1
• InChI: InChI=1S/C29H31N5O3/c1-34-26-23(28(36)31-19-29(12-6-7-13-29)21-8-4-3-5-9-21)16-22(32-25(35)18-37-2)17-24(26)33-27(34)20-10-14-30-15-11-20/h3-5,8-11,14-17H,6-7,12-13,18-19H2,1-2H3,(H,31,36)(H,32,35)
• InChIKey: CEPMTMGWXIWVDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.371385
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5739365
• LogD (pH = 7.4): 3.6092346
• Log P: 3.6097026
• 摩尔折射率: 153.7385 cm^3
• 极化性: 55.946854 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.47
• LOG S: -6.65
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7