2-methyl-4-{5-[1-(2-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]furan-2-yl}but-3-yn-2-ol

• ChemBase编号: 315990
• 分子式: C28H26N2O3
• 平均质量: 438.51764
• 单一同位素质量: 438.1943427
• SMILES: c12C(N(C(=O)c3oc(C#CC(O)(C)C)cc3)CCc1c1c([nH]2)cccc1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccc1C)[nH]c1c2cccc1)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C28H26N2O3/c1-18-8-4-5-9-20(18)26-25-22(21-10-6-7-11-23(21)29-25)15-17-30(26)27(31)24-13-12-19(33-24)14-16-28(2,3)32/h4-13,26,29,32H,15,17H2,1-3H3
• InChIKey: OXUCJHNMPYKWQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{5-[1-(2-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]furan-2-yl}but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-{5-[1-(2-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]furan-2-yl}but-3-yn-2-ol
• 别名: 2-methyl-4-(5-{[1-(2-methylphenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}-2-furyl)-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.57294
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.735918
• LogD (pH = 7.4): 4.735918
• Log P: 4.735918
• 摩尔折射率: 126.9132 cm^3
• 极化性: 49.7107 Å^3
• 极化表面积: 69.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.77
• LOG S: -7.24
• 极化表面积: 69.47 Å^2
• 可自由旋转的化学键: 4