2-(4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}phenoxy)acetamide

• ChemBase编号: 588689
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1ccc(OCC(=O)N)cc1)C2
• Canonical SMILES: NC(=O)COc1ccc(cc1)C(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C20H19N3O3/c21-19(24)12-26-14-7-5-13(6-8-14)20(25)23-10-9-16-15-3-1-2-4-17(15)22-18(16)11-23/h1-8,22H,9-12H2,(H2,21,24)
• InChIKey: MCWXWAWXEJOGNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}phenoxy)acetamide
• IUPAC传统名: 2-(4-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}phenoxy)acetamide
• 别名: 2-[4-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-ylcarbonyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 14.758858
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5677323
• LogD (pH = 7.4): 1.5677325
• Log P: 1.5677325
• 摩尔折射率: 98.186 cm^3
• 极化性: 38.31074 Å^3
• 极化表面积: 88.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.27
• 极化表面积: 88.42 Å^2
• 可自由旋转的化学键: 4