4-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-methylimidazolidin-2-one

• ChemBase编号: 556698
• 分子式: C16H17ClN4O2
• 平均质量: 332.78478
• 单一同位素质量: 332.10400348
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C(=O)C1NC(=O)N(C1)C)C2
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)C1NC(=O)N(C1)C
• InChI: InChI=1S/C16H17ClN4O2/c1-20-8-14(19-16(20)23)15(22)21-5-4-13-11(7-21)10-6-9(17)2-3-12(10)18-13/h2-3,6,14,18H,4-5,7-8H2,1H3,(H,19,23)
• InChIKey: YLOUNODUHWSJEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-methylimidazolidin-2-one
• IUPAC传统名: 4-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-methylimidazolidin-2-one
• 别名: 4-[(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]-1-methyl-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 12.839224
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.62448645
• LogD (pH = 7.4): 0.6244851
• Log P: 0.62448645
• 摩尔折射率: 87.1106 cm^3
• 极化性: 34.234875 Å^3
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.15
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 1