N-[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)butyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide

• ChemBase编号: 220963
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCCC(=O)N1Cc3c(CC1)cccc3)C2
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)NCCCC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H28N4O2/c30-24(28-14-11-18-6-1-2-7-19(18)16-28)10-5-13-26-25(31)29-15-12-21-20-8-3-4-9-22(20)27-23(21)17-29/h1-4,6-9,27H,5,10-17H2,(H,26,31)
• InChIKey: XOZITJDEKUZSCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)butyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide
• IUPAC传统名: N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide

登记号

• PubChem SID: 164276873
• PubChem CID: 42507069

理论计算性质

• Acid pKa: 15.075709
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.498747
• LogD (pH = 7.4): 2.4987473
• Log P: 2.4987473
• 摩尔折射率: 121.7957 cm^3
• 极化性: 47.478004 Å^3
• 极化表面积: 68.44 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