methyl 1-(2-phenylethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase编号: 187186
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: c12c([nH]c3c1cccc3)C(NC(C2)C(=O)OC)CCc1ccccc1
• Canonical SMILES: COC(=O)C1NC(CCc2ccccc2)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H22N2O2/c1-25-21(24)19-13-16-15-9-5-6-10-17(15)23-20(16)18(22-19)12-11-14-7-3-2-4-8-14/h2-10,18-19,22-23H,11-13H2,1H3
• InChIKey: DUJNZTWXJYEADY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-phenylethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC传统名: methyl 1-(2-phenylethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

登记号

• PubChem SID: 164243096
• PubChem CID: 3751156

理论计算性质

• Acid pKa: 15.295786
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.66324
• LogD (pH = 7.4): 3.9386175
• Log P: 3.9435499
• 摩尔折射率: 97.8174 cm^3
• 极化性: 39.543316 Å^3
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds