4-({6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-2-methyl-1,3-oxazole

• ChemBase编号: 767570
• 分子式: C16H16ClN3O
• 平均质量: 301.77074
• 单一同位素质量: 301.09818983
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)Cc1nc(oc1)C
• Canonical SMILES: Cc1occ(n1)CN1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C16H16ClN3O/c1-10-18-11(9-21-10)7-20-6-5-15-13(8-20)12-3-2-4-14(17)16(12)19-15/h2-4,9,19H,5-8H2,1H3
• InChIKey: GHKTUKPUYKZSBM-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]indol-2-yl}methyl)-2-methyl-1,3-oxazole
• IUPAC传统名: 4-({6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-2-methyl-1,3-oxazole
• 别名: 6-chloro-2-[(2-methyl-1,3-oxazol-4-yl)methyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 14.822188
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0728781
• LogD (pH = 7.4): 2.2173474
• Log P: 2.2195385
• 摩尔折射率: 83.03 cm^3
• 极化性: 32.824314 Å^3
• 极化表面积: 45.06 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: 2.48
• LOG S: -2.5
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 2