3-(3-{[(2-hydroxy-2-phenylethyl)amino]methyl}-1H-indol-1-yl)propanamide

• ChemBase编号: 856276
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: n1(cc(c2c1cccc2)CNCC(c1ccccc1)O)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCC(c1ccccc1)O
• InChI: InChI=1S/C20H23N3O2/c21-20(25)10-11-23-14-16(17-8-4-5-9-18(17)23)12-22-13-19(24)15-6-2-1-3-7-15/h1-9,14,19,22,24H,10-13H2,(H2,21,25)
• InChIKey: KFYXJWXRUXAHDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{[(2-hydroxy-2-phenylethyl)amino]methyl}-1H-indol-1-yl)propanamide
• IUPAC传统名: 3-(3-{[(2-hydroxy-2-phenylethyl)amino]methyl}indol-1-yl)propanamide
• 别名: 3-(3-{[(2-hydroxy-2-phenylethyl)amino]methyl}-1H-indol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.118627
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.3007151
• LogD (pH = 7.4): -0.12992583
• Log P: 1.8562243
• 摩尔折射率: 98.4705 cm^3
• 极化性: 39.552406 Å^3
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.84
• LOG S: -3.23
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 8