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

• ChemBase编号: 628541
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)CCNC(=O)C)C)c1ccccc1
• Canonical SMILES: O=C(NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1)CCNC(=O)C
• InChI: InChI=1S/C22H25N3O2/c1-14-11-18(13-24-20(27)9-10-23-16(3)26)22-19(12-14)15(2)21(25-22)17-7-5-4-6-8-17/h4-8,11-12,25H,9-10,13H2,1-3H3,(H,23,26)(H,24,27)
• InChIKey: PQBVHMODFZIBQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-3-acetamidopropanamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-3-acetamidopropanamide
• 别名: N~3~-acetyl-N~1~-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.502545
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.7424216
• LogD (pH = 7.4): 2.7424216
• Log P: 2.7424216
• 摩尔折射率: 107.6607 cm^3
• 极化性: 43.52001 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: 3.25
• LOG S: -5.27
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 6