N-(oxolan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 206993
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: [nH]1c2c(c3c1cccc3)cc(nc2)C(=O)NCC1OCCC1
• Canonical SMILES: O=C(c1ncc2c(c1)c1ccccc1[nH]2)NCC1CCCO1
• InChI: InChI=1S/C17H17N3O2/c21-17(19-9-11-4-3-7-22-11)15-8-13-12-5-1-2-6-14(12)20-16(13)10-18-15/h1-2,5-6,8,10-11,20H,3-4,7,9H2,(H,19,21)
• InChIKey: WVLOJRNHIMXTMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164262903
• PubChem CID: 3383149

理论计算性质

• Acid pKa: 12.416469
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7519538
• LogD (pH = 7.4): 1.7519652
• Log P: 1.751969
• 摩尔折射率: 83.1731 cm^3
• 极化性: 34.179558 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3
• 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