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

• ChemBase编号: 644594
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: c1(c(n(c(cc1=O)C)CCCOC)CC1CCCC1)C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: COCCCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C26H34N4O3/c1-18-16-23(31)25(22(17-19-8-3-4-9-19)30(18)14-7-15-33-2)26(32)27-13-12-24-28-20-10-5-6-11-21(20)29-24/h5-6,10-11,16,19H,3-4,7-9,12-15,17H2,1-2H3,(H,27,32)(H,28,29)
• InChIKey: FRBQJSVAKGLUNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.805694
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8516312
• LogD (pH = 7.4): 3.074492
• Log P: 3.078338
• 摩尔折射率: 131.8743 cm^3
• 极化性: 50.8036 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.49
• LOG S: -6.09
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 9