(2S)-N-[(3-chlorophenyl)methyl]-2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)propanamide

• ChemBase编号: 212903
• 分子式: C23H21ClN4O2
• 平均质量: 420.89144
• 单一同位素质量: 420.13530361
• SMILES: c12c([nH]c3c1cccc3)c(nc(C(=O)N[C@H](C(=O)NCc1cc(Cl)ccc1)C)c2)C
• Canonical SMILES: Clc1cccc(c1)CNC(=O)[C@@H](NC(=O)c1nc(C)c2c(c1)c1ccccc1[nH]2)C
• InChI: InChI=1S/C23H21ClN4O2/c1-13-21-18(17-8-3-4-9-19(17)28-21)11-20(26-13)23(30)27-14(2)22(29)25-12-15-6-5-7-16(24)10-15/h3-11,14,28H,12H2,1-2H3,(H,25,29)(H,27,30)/t14-/m0/s1
• InChIKey: ZWVYXSSCKNERBB-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(3-chlorophenyl)methyl]-2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)propanamide
• IUPAC传统名: (2S)-N-[(3-chlorophenyl)methyl]-2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)propanamide

登记号

• PubChem SID: 164268813
• PubChem CID: 16404736

理论计算性质

• Acid pKa: 12.900845
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.2566705
• LogD (pH = 7.4): 3.2567468
• Log P: 3.256749
• 摩尔折射率: 116.2247 cm^3
• 极化性: 46.781425 Å^3
• 极化表面积: 86.88 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