N-(2,3-dihydro-1H-inden-2-yl)-4,6-dimethyl-2-oxo-N-propyl-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 499130
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: c1(C(=O)N(C2Cc3c(C2)cccc3)CCC)c(=O)[nH]c(cc1C)C
• Canonical SMILES: CCCN(C(=O)c1c(C)cc([nH]c1=O)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H24N2O2/c1-4-9-22(17-11-15-7-5-6-8-16(15)12-17)20(24)18-13(2)10-14(3)21-19(18)23/h5-8,10,17H,4,9,11-12H2,1-3H3,(H,21,23)
• InChIKey: NMOFIFJWLSFQAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-4,6-dimethyl-2-oxo-N-propyl-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-4,6-dimethyl-2-oxo-N-propyl-1H-pyridine-3-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-4,6-dimethyl-2-oxo-N-propyl-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.033882
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.682067
• LogD (pH = 7.4): 2.6819794
• Log P: 2.6820688
• 摩尔折射率: 97.4563 cm^3
• 极化性: 36.58459 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.03
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4