N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 609058
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: c1(C(=O)N(Cc2cc(OC(C)C)c(cc2)OC)C2CCCC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: COc1ccc(cc1OC(C)C)CN(C(=O)c1cc(C)c([nH]c1=O)C)C1CCCC1
• InChI: InChI=1S/C24H32N2O4/c1-15(2)30-22-13-18(10-11-21(22)29-5)14-26(19-8-6-7-9-19)24(28)20-12-16(3)17(4)25-23(20)27/h10-13,15,19H,6-9,14H2,1-5H3,(H,25,27)
• InChIKey: MOKZPZIHYCYHOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-N-[(3-isopropoxy-4-methoxyphenyl)methyl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-cyclopentyl-N-(3-isopropoxy-4-methoxybenzyl)-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.002454
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2271616
• LogD (pH = 7.4): 3.2270677
• Log P: 3.227164
• 摩尔折射率: 118.9559 cm^3
• 极化性: 45.30384 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.91
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 5