1-(3-chlorophenyl)-2-(cyclopent-1-ene-1-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 363606
• 分子式: C23H21ClN2O
• 平均质量: 376.87864
• 单一同位素质量: 376.13424098
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(Cl)ccc1)C(=O)C1=CCCC1
• Canonical SMILES: Clc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)C1=CCCC1
• InChI: InChI=1S/C23H21ClN2O/c24-17-9-5-8-16(14-17)22-21-19(18-10-3-4-11-20(18)25-21)12-13-26(22)23(27)15-6-1-2-7-15/h3-6,8-11,14,22,25H,1-2,7,12-13H2
• InChIKey: QYQAJYARKVDWEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-2-(cyclopent-1-ene-1-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 1-(3-chlorophenyl)-2-(cyclopent-1-ene-1-carbonyl)-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 1-(3-chlorophenyl)-2-(1-cyclopenten-1-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.180025
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.1077933
• LogD (pH = 7.4): 5.107795
• Log P: 5.107795
• 摩尔折射率: 109.7102 cm^3
• 极化性: 43.08444 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 4.59
• LOG S: -7.11
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2