N-{[2-(dimethylamino)pyridin-3-yl]methyl}-6-methoxy-2,3-dihydro-1H-indene-5-carboxamide

• ChemBase编号: 471227
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(C(=O)NCc2c(nccc2)N(C)C)cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)NCc1cccnc1N(C)C
• InChI: InChI=1S/C19H23N3O2/c1-22(2)18-15(8-5-9-20-18)12-21-19(23)16-10-13-6-4-7-14(13)11-17(16)24-3/h5,8-11H,4,6-7,12H2,1-3H3,(H,21,23)
• InChIKey: ARFZPIFXQVRZJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-6-methoxy-2,3-dihydro-1H-indene-5-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-6-methoxy-2,3-dihydro-1H-indene-5-carboxamide
• 别名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-6-methoxyindane-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.320747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.360974
• LogD (pH = 7.4): 3.0784068
• Log P: 3.1068785
• 摩尔折射率: 96.5753 cm^3
• 极化性: 35.67391 Å^3
• 极化表面积: 54.46 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: 3.08
• LOG S: -4.2
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5