N-[4-(3-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2,5-dioxopyrrolidin-1-yl)phenyl]acetamide

• ChemBase编号: 222511
• 分子式: C24H24N4O4
• 平均质量: 432.47176
• 单一同位素质量: 432.17975527
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(c3c([nH]2)ccc(c3)OC)CC1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN(Cc1[nH]2)C1CC(=O)N(C1=O)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C24H24N4O4/c1-14(29)25-15-3-5-16(6-4-15)28-23(30)12-22(24(28)31)27-10-9-18-19-11-17(32-2)7-8-20(19)26-21(18)13-27/h3-8,11,22,26H,9-10,12-13H2,1-2H3,(H,25,29)
• InChIKey: GFHFWGFKMHTSCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2,5-dioxopyrrolidin-1-yl)phenyl]acetamide
• IUPAC传统名: N-[4-(3-{6-methoxy-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2,5-dioxopyrrolidin-1-yl)phenyl]acetamide

登记号

• PubChem SID: 164278421
• PubChem CID: 42649026

理论计算性质

• Acid pKa: 13.645223
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4590071
• LogD (pH = 7.4): 1.7398496
• Log P: 1.7449149
• 摩尔折射率: 120.2331 cm^3
• 极化性: 46.660275 Å^3
• 极化表面积: 94.74 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