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

• ChemBase编号: 213528
• 分子式: C24H24N4O3
• 平均质量: 416.47236
• 单一同位素质量: 416.18484065
• SMILES: c12c([nH]c3c1cccc3)c(nc(C(=O)N[C@H](C(=O)NCc1c(OC)cccc1)C)c2)C
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H](NC(=O)c1nc(C)c2c(c1)c1ccccc1[nH]2)C
• InChI: InChI=1S/C24H24N4O3/c1-14-22-18(17-9-5-6-10-19(17)28-22)12-20(26-14)24(30)27-15(2)23(29)25-13-16-8-4-7-11-21(16)31-3/h4-12,15,28H,13H2,1-3H3,(H,25,29)(H,27,30)/t15-/m0/s1
• InChIKey: YWQAJHJAGJMEQC-HNNXBMFYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269438
• PubChem CID: 7096465

理论计算性质

• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.908408
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4949546
• LogD (pH = 7.4): 2.4950309
• Log P: 2.495033
• 摩尔折射率: 117.8831 cm^3
• 极化性: 47.44945 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds