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

• ChemBase编号: 769990
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)C(NC(=O)CC)C)C
• Canonical SMILES: CCC(=O)NC(C(=O)NCc1cc(C)cc2c1[nH]c(c2C)CC)C
• InChI: InChI=1S/C19H27N3O2/c1-6-16-12(4)15-9-11(3)8-14(18(15)22-16)10-20-19(24)13(5)21-17(23)7-2/h8-9,13,22H,6-7,10H2,1-5H3,(H,20,24)(H,21,23)
• InChIKey: YYLZPEFXERCGLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1437235
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.9295661
• LogD (pH = 7.4): 2.9295654
• Log P: 2.9295661
• 摩尔折射率: 96.7421 cm^3
• 极化性: 37.970715 Å^3
• 极化表面积: 73.99 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: 3
• Log P: 2.8
• LOG S: -3.99
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 6