N-cyclopentyl-7-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 558992
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: n1c2c(c(NC(=O)COC)cc(C(=O)NC3CCCC3)c2)n(c1)CCc1ccccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)NC1CCCC1
• InChI: InChI=1S/C24H28N4O3/c1-31-15-22(29)27-21-14-18(24(30)26-19-9-5-6-10-19)13-20-23(21)28(16-25-20)12-11-17-7-3-2-4-8-17/h2-4,7-8,13-14,16,19H,5-6,9-12,15H2,1H3,(H,26,30)(H,27,29)
• InChIKey: XKHUDRVKEUAKSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-7-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-cyclopentyl-7-(2-methoxyacetamido)-1-(2-phenylethyl)-1,3-benzodiazole-5-carboxamide
• 别名: N-cyclopentyl-7-[(methoxyacetyl)amino]-1-(2-phenylethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.525558
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9037163
• LogD (pH = 7.4): 2.9876738
• Log P: 2.9889214
• 摩尔折射率: 120.9375 cm^3
• 极化性: 46.49253 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 2
• Log P: 3.72
• LOG S: -5.53
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7