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

• ChemBase编号: 833764
• 分子式: C30H28N2O2
• 平均质量: 448.55552
• 单一同位素质量: 448.21507815
• SMILES: c12C(N(C(=O)c3cc(C#CC(O)(C)C)ccc3)CCc1c1c([nH]2)cccc1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccc1C)[nH]c1c2cccc1)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C30H28N2O2/c1-20-9-4-5-12-23(20)28-27-25(24-13-6-7-14-26(24)31-27)16-18-32(28)29(33)22-11-8-10-21(19-22)15-17-30(2,3)34/h4-14,19,28,31,34H,16,18H2,1-3H3
• InChIKey: VAMHZHTWAFUJNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.698167
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.7556705
• LogD (pH = 7.4): 5.75567
• Log P: 5.7556705
• 摩尔折射率: 134.6448 cm^3
• 极化性: 52.88441 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.6
• LOG S: -7.99
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4