N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2-(cyclopentylmethyl)-1-(2-methoxyethyl)-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 851610
• 分子式: C25H31ClN4O3
• 平均质量: 470.99164
• 单一同位素质量: 470.20846855
• SMILES: c1(c(n(c(cc1=O)C)CCOC)CC1CCCC1)C(=O)NCCc1nc2c([nH]1)ccc(c2)Cl
• Canonical SMILES: COCCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)NCCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C25H31ClN4O3/c1-16-13-22(31)24(21(30(16)11-12-33-2)14-17-5-3-4-6-17)25(32)27-10-9-23-28-19-8-7-18(26)15-20(19)29-23/h7-8,13,15,17H,3-6,9-12,14H2,1-2H3,(H,27,32)(H,28,29)
• InChIKey: LROANOYPNZWZPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2-(cyclopentylmethyl)-1-(2-methoxyethyl)-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2-(cyclopentylmethyl)-1-(2-methoxyethyl)-6-methyl-4-oxopyridine-3-carboxamide
• 别名: N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-2-(cyclopentylmethyl)-1-(2-methoxyethyl)-6-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.704194
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4702742
• LogD (pH = 7.4): 3.620079
• Log P: 3.6224227
• 摩尔折射率: 131.8137 cm^3
• 极化性: 50.82939 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.98
• LOG S: -6.76
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 8