4-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2,5-dimethyl-1,3-oxazole

• ChemBase编号: 836353
• 分子式: C17H16ClN3O2
• 平均质量: 329.78084
• 单一同位素质量: 329.09310445
• SMILES: c1(C(=O)N2Cc3c([nH]c4c3cccc4Cl)CC2)nc(oc1C)C
• Canonical SMILES: Cc1oc(c(n1)C(=O)N1CCc2c(C1)c1cccc(c1[nH]2)Cl)C
• InChI: InChI=1S/C17H16ClN3O2/c1-9-15(19-10(2)23-9)17(22)21-7-6-14-12(8-21)11-4-3-5-13(18)16(11)20-14/h3-5,20H,6-8H2,1-2H3
• InChIKey: VUHLTKAJPLOKKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2,5-dimethyl-1,3-oxazole
• IUPAC传统名: 4-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2,5-dimethyl-1,3-oxazole
• 别名: 6-chloro-2-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 14.427164
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0800738
• LogD (pH = 7.4): 2.0800738
• Log P: 2.080074
• 摩尔折射率: 88.659 cm^3
• 极化性: 34.159172 Å^3
• 极化表面积: 62.13 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: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.79
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 1