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

• ChemBase编号: 775746
• 分子式: C18H16ClN3O2
• 平均质量: 341.79154
• 单一同位素质量: 341.09310445
• SMILES: c1(C(=O)N2Cc3c([nH]c4c3cccc4Cl)CC2)c(C2CC2)ocn1
• Canonical SMILES: O=C(c1ncoc1C1CC1)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C18H16ClN3O2/c19-13-3-1-2-11-12-8-22(7-6-14(12)21-15(11)13)18(23)16-17(10-4-5-10)24-9-20-16/h1-3,9-10,21H,4-8H2
• InChIKey: CYWLGZVURVNGAO-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}-5-cyclopropyl-1,3-oxazole
• IUPAC传统名: 4-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-5-cyclopropyl-1,3-oxazole
• 别名: 6-chloro-2-[(5-cyclopropyl-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): 2.3807786
• LogD (pH = 7.4): 2.3807786
• Log P: 2.3807786
• 摩尔折射率: 91.4117 cm^3
• 极化性: 35.348125 Å^3
• 极化表面积: 62.13 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: 1
• Log P: 2.31
• LOG S: -3.66
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2