N-cyclopropyl-4-oxo-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butanamide

• ChemBase编号: 221735
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CCC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C18H21N3O2/c22-17(19-12-5-6-12)7-8-18(23)21-10-9-16-14(11-21)13-3-1-2-4-15(13)20-16/h1-4,12,20H,5-11H2,(H,19,22)
• InChIKey: IMIVVRANQLTQCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-oxo-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butanamide
• IUPAC传统名: N-cyclopropyl-4-oxo-4-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butanamide

登记号

• PubChem SID: 164277645
• PubChem CID: 29148106

理论计算性质

• Acid pKa: 15.274343
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.6786476
• LogD (pH = 7.4): 0.6786478
• Log P: 0.6786478
• 摩尔折射率: 88.0793 cm^3
• 极化性: 34.899437 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4
• 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