methyl 3-[1-(4-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]benzoate

• ChemBase编号: 324286
• 分子式: C26H21FN2O3
• 平均质量: 428.4549432
• 单一同位素质量: 428.15362076
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1cc(C(=O)OC)ccc1)C2c1ccc(cc1)F
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCc2c(C1c1ccc(cc1)F)[nH]c1c2cccc1
• InChI: InChI=1S/C26H21FN2O3/c1-32-26(31)18-6-4-5-17(15-18)25(30)29-14-13-21-20-7-2-3-8-22(20)28-23(21)24(29)16-9-11-19(27)12-10-16/h2-12,15,24,28H,13-14H2,1H3
• InChIKey: CPOPYMOUIBYTLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[1-(4-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]benzoate
• IUPAC传统名: methyl 3-[1-(4-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]benzoate
• 别名: methyl 3-{[1-(4-fluorophenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}benzoate

理论计算性质

JChem

• Acid pKa: 15.180038
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.984782
• LogD (pH = 7.4): 4.984782
• Log P: 4.984782
• 摩尔折射率: 120.3405 cm^3
• 极化性: 46.401142 Å^3
• 极化表面积: 62.4 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: 4.88
• LOG S: -7.19
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 3