N-(3-hydroxypropyl)-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 205479
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccccc1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nc(c2ccccc2)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H19N3O2/c25-12-6-11-22-21(26)18-13-16-15-9-4-5-10-17(15)23-20(16)19(24-18)14-7-2-1-3-8-14/h1-5,7-10,13,23,25H,6,11-12H2,(H,22,26)
• InChIKey: WJPGICGLHKWSJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-1-phenyl-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164261389
• PubChem CID: 5575870

理论计算性质

• Acid pKa: 12.377948
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.736308
• LogD (pH = 7.4): 2.7363093
• Log P: 2.7363133
• 摩尔折射率: 100.8403 cm^3
• 极化性: 42.204918 Å^3
• 极化表面积: 78.01 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