2-acetamido-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-3-hydroxypropanamide

• ChemBase编号: 421545
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)C(NC(=O)C)CO)C)CC
• Canonical SMILES: OCC(C(=O)NCc1ccc2c(c1)c(C)c([nH]2)CC)NC(=O)C
• InChI: InChI=1S/C17H23N3O3/c1-4-14-10(2)13-7-12(5-6-15(13)20-14)8-18-17(23)16(9-21)19-11(3)22/h5-7,16,20-21H,4,8-9H2,1-3H3,(H,18,23)(H,19,22)
• InChIKey: MOHNZVFUOPLZRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamido-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-3-hydroxypropanamide
• IUPAC传统名: 2-acetamido-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-3-hydroxypropanamide
• 别名: 2-(acetylamino)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-3-hydroxypropanamide

理论计算性质

JChem

• Acid pKa: 12.446591
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 0.6686989
• LogD (pH = 7.4): 0.6686955
• Log P: 0.66869897
• 摩尔折射率: 88.6177 cm^3
• 极化性: 34.975346 Å^3
• 极化表面积: 94.22 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: 3
• 质子供体: 4
• Log P: 1.23
• LOG S: -2.56
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 6