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

• ChemBase编号: 221135
• 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)NCC(=O)NCCC(C)C)C2
• Canonical SMILES: CC(CCNC(=O)CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C19H26N4O2/c1-13(2)7-9-20-18(24)11-21-19(25)23-10-8-15-14-5-3-4-6-16(14)22-17(15)12-23/h3-6,13,22H,7-12H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: NBUPIZIOQUZEFC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277045
• PubChem CID: 42507260

理论计算性质

• Acid pKa: 14.891996
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.595954
• LogD (pH = 7.4): 1.595954
• Log P: 1.595954
• 摩尔折射率: 97.9446 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: 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