ethyl (1S)-2-(benzylcarbamoyl)-4-(2-ethoxy-3-methoxyphenyl)-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1-carboxylate

• ChemBase编号: 210395
• 分子式: C32H35N3O5
• 平均质量: 541.6374
• 单一同位素质量: 541.25767124
• SMILES: [C@@]1(c2c(C(CN1C(=O)NCc1ccccc1)c1c(c(OC)ccc1)OCC)c1c([nH]2)cccc1)(C(=O)OCC)C
• Canonical SMILES: CCOC(=O)[C@@]1(C)N(CC(c2c1[nH]c1c2cccc1)c1cccc(c1OCC)OC)C(=O)NCc1ccccc1
• InChI: InChI=1S/C32H35N3O5/c1-5-39-28-22(16-12-18-26(28)38-4)24-20-35(31(37)33-19-21-13-8-7-9-14-21)32(3,30(36)40-6-2)29-27(24)23-15-10-11-17-25(23)34-29/h7-18,24,34H,5-6,19-20H2,1-4H3,(H,33,37)/t24?,32-/m0/s1
• InChIKey: OMULXKXGDLNDQT-TWAVRPEISA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266305
• PubChem CID: 16403273

理论计算性质

• Acid pKa: 14.608023
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.980442
• LogD (pH = 7.4): 4.980442
• Log P: 4.980442
• 摩尔折射率: 153.634 cm^3
• 极化性: 60.54207 Å^3
• 极化表面积: 92.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds