3-(dimethylamino)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methylpropanamide

• ChemBase编号: 670898
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)C(CN(C)C)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C(CN(C)C)C)C
• InChI: InChI=1S/C19H29N3O/c1-7-17-14(4)16-9-12(2)8-15(18(16)21-17)10-20-19(23)13(3)11-22(5)6/h8-9,13,21H,7,10-11H2,1-6H3,(H,20,23)
• InChIKey: BGLIZUGJYCHALD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylamino)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methylpropanamide
• IUPAC传统名: 3-(dimethylamino)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methylpropanamide
• 别名: 3-(dimethylamino)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 16.129463
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.07957296
• LogD (pH = 7.4): 1.4395628
• Log P: 3.4370468
• 摩尔折射率: 97.5207 cm^3
• 极化性: 38.331917 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.13
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 6