N-(2,3-dihydro-1H-inden-2-yl)-5,6-dimethyl-N-propylpyridine-3-carboxamide

• ChemBase编号: 391280
• 分子式: C20H24N2O
• 平均质量: 308.41736
• 单一同位素质量: 308.1888634
• SMILES: C(=O)(c1cc(c(nc1)C)C)N(C1Cc2c(C1)cccc2)CCC
• Canonical SMILES: CCCN(C(=O)c1cnc(c(c1)C)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H24N2O/c1-4-9-22(19-11-16-7-5-6-8-17(16)12-19)20(23)18-10-14(2)15(3)21-13-18/h5-8,10,13,19H,4,9,11-12H2,1-3H3
• InChIKey: MITXFCSLBBHZDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-5,6-dimethyl-N-propylpyridine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-5,6-dimethyl-N-propylpyridine-3-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-5,6-dimethyl-N-propylnicotinamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.615388
• LogD (pH = 7.4): 3.6894398
• Log P: 3.6904776
• 摩尔折射率: 94.0256 cm^3
• 极化性: 35.716618 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 3.57
• LOG S: -4.5
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4