1-(2,3-dimethoxyphenyl)-2-(3-ethynylbenzoyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 333672
• 分子式: C28H24N2O3
• 平均质量: 436.50176
• 单一同位素质量: 436.17869264
• SMILES: c12C(N(C(=O)c3cc(C#C)ccc3)CCc1c1c([nH]2)cccc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: C#Cc1cccc(c1)C(=O)N1CCc2c(C1c1cccc(c1OC)OC)[nH]c1c2cccc1
• InChI: InChI=1S/C28H24N2O3/c1-4-18-9-7-10-19(17-18)28(31)30-16-15-21-20-11-5-6-13-23(20)29-25(21)26(30)22-12-8-14-24(32-2)27(22)33-3/h1,5-14,17,26,29H,15-16H2,2-3H3
• InChIKey: OPQRJBCRLZASSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethoxyphenyl)-2-(3-ethynylbenzoyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 1-(2,3-dimethoxyphenyl)-2-(3-ethynylbenzoyl)-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 1-(2,3-dimethoxyphenyl)-2-(3-ethynylbenzoyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.177842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.674096
• LogD (pH = 7.4): 4.674096
• Log P: 4.674096
• 摩尔折射率: 126.1975 cm^3
• 极化性: 49.975864 Å^3
• 极化表面积: 54.56 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: 1
• Log P: 4.56
• LOG S: -6.59
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 3