4-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,2-dihydroquinazolin-2-one

• ChemBase编号: 325011
• 分子式: C26H26N4O2
• 平均质量: 426.51024
• 单一同位素质量: 426.20557609
• SMILES: N1(C(=O)c2nc(=O)[nH]c3c2cccc3)C(c2c(c3c([nH]2)cccc3)CC1)C1CCCCC1
• Canonical SMILES: O=c1[nH]c2ccccc2c(n1)C(=O)N1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1
• InChI: InChI=1S/C26H26N4O2/c31-25(23-19-11-5-7-13-21(19)28-26(32)29-23)30-15-14-18-17-10-4-6-12-20(17)27-22(18)24(30)16-8-2-1-3-9-16/h4-7,10-13,16,24,27H,1-3,8-9,14-15H2,(H,28,29,32)
• InChIKey: OCVGWHKWZJJCSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,2-dihydroquinazolin-2-one
• IUPAC传统名: 4-{1-cyclohexyl-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1H-quinazolin-2-one
• 别名: 4-[(1-cyclohexyl-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)carbonyl]-2(1H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 10.065749
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.5716805
• LogD (pH = 7.4): 4.5708017
• Log P: 4.5716915
• 摩尔折射率: 124.6695 cm^3
• 极化性: 48.153824 Å^3
• 极化表面积: 77.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.82
• LOG S: -5.59
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 2