N-(2,3-dihydro-1H-inden-2-yl)-5-methoxy-4-oxo-N-propyl-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 759971
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(C(=O)N(C2Cc3c(C2)cccc3)CCC)cc(=O)c(c[nH]1)OC
• Canonical SMILES: CCCN(C(=O)c1[nH]cc(c(=O)c1)OC)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H22N2O3/c1-3-8-21(15-9-13-6-4-5-7-14(13)10-15)19(23)16-11-17(22)18(24-2)12-20-16/h4-7,11-12,15H,3,8-10H2,1-2H3,(H,20,22)
• InChIKey: ISNIKLLXUQVEOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-5-methoxy-4-oxo-N-propyl-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-5-methoxy-4-oxo-N-propyl-1H-pyridine-2-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-5-methoxy-4-oxo-N-propyl-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.241413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.399835
• LogD (pH = 7.4): 2.3939967
• Log P: 2.399911
• 摩尔折射率: 94.8759 cm^3
• 极化性: 35.434593 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.69
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5