N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 566753
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c1(C(=O)N(Cc2cc3c(OCO3)cc2)C2CCCC2)c(=O)[nH]c(cc1C)C
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N(C1CCCC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N2O4/c1-13-9-14(2)22-20(24)19(13)21(25)23(16-5-3-4-6-16)11-15-7-8-17-18(10-15)27-12-26-17/h7-10,16H,3-6,11-12H2,1-2H3,(H,22,24)
• InChIKey: BJOGHGFEZKNPIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.033793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3923547
• LogD (pH = 7.4): 2.3922675
• Log P: 2.3923569
• 摩尔折射率: 102.629 cm^3
• 极化性: 39.05865 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.15
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 4