2-(2-methyl-3-{[(2-phenoxyethyl)amino]methyl}-1H-indol-1-yl)acetamide

• ChemBase编号: 515093
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: n1(c(c(c2c1cccc2)CNCCOc1ccccc1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCCOc1ccccc1
• InChI: InChI=1S/C20H23N3O2/c1-15-18(13-22-11-12-25-16-7-3-2-4-8-16)17-9-5-6-10-19(17)23(15)14-20(21)24/h2-10,22H,11-14H2,1H3,(H2,21,24)
• InChIKey: OFZYSRKBGGGAMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.247492
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.79314303
• LogD (pH = 7.4): 0.35618138
• Log P: 2.3686843
• 摩尔折射率: 98.8979 cm^3
• 极化性: 39.53499 Å^3
• 极化表面积: 69.28 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: 2
• Log P: 3.03
• LOG S: -4.25
• 极化表面积: 69.28 Å^2
• 可自由旋转的化学键: 8