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

• ChemBase编号: 424344
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: c1(c(n(c(cc1=O)C)CCOC)CC1CCCC1)C(=O)NC(c1nc2c([nH]1)cccc2)C
• Canonical SMILES: COCCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C25H32N4O3/c1-16-14-22(30)23(21(29(16)12-13-32-3)15-18-8-4-5-9-18)25(31)26-17(2)24-27-19-10-6-7-11-20(19)28-24/h6-7,10-11,14,17-18H,4-5,8-9,12-13,15H2,1-3H3,(H,26,31)(H,27,28)
• InChIKey: ANXUFJRUQDKMBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(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-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(cyclopentylmethyl)-1-(2-methoxyethyl)-6-methyl-4-oxopyridine-3-carboxamide
• 别名: N-[1-(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: 11.39217
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2405765
• LogD (pH = 7.4): 3.3485076
• Log P: 3.3501296
• 摩尔折射率: 126.8034 cm^3
• 极化性: 48.959618 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 2.61
• LOG S: -6.26
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 7