N-butyl-3-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)propanamide

• ChemBase编号: 219965
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCC(=O)NCCCC)C2
• Canonical SMILES: CCCCNC(=O)CCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C19H26N4O2/c1-2-3-10-20-18(24)8-11-21-19(25)23-12-9-15-14-6-4-5-7-16(14)22-17(15)13-23/h4-7,22H,2-3,8-13H2,1H3,(H,20,24)(H,21,25)
• InChIKey: CVYVRCTYQDQMBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)propanamide
• IUPAC传统名: N-butyl-3-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}propanamide

登记号

• PubChem SID: 164275875
• PubChem CID: 17571831

理论计算性质

• Acid pKa: 15.079503
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.5459474
• LogD (pH = 7.4): 1.5459476
• Log P: 1.5459476
• 摩尔折射率: 98.0954 cm^3
• 极化性: 38.605553 Å^3
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 6
• 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