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

• ChemBase编号: 477832
• 分子式: C16H20ClN3O3S
• 平均质量: 369.8663
• 单一同位素质量: 369.0913902
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)C(=O)CCN(S(=O)(=O)C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c1cccc(c1[nH]2)Cl)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C16H20ClN3O3S/c1-19(24(2,22)23)8-7-15(21)20-9-6-14-12(10-20)11-4-3-5-13(17)16(11)18-14/h3-5,18H,6-10H2,1-2H3
• InChIKey: NYOAZXVPDRRXIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-oxopropyl)-N-methylmethanesulfonamide
• IUPAC传统名: N-(3-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-oxopropyl)-N-methylmethanesulfonamide
• 别名: N-[3-(6-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]-N-methylmethanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.427321
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4259761
• LogD (pH = 7.4): 0.4259761
• Log P: 0.42597613
• 摩尔折射率: 94.0613 cm^3
• 极化性: 37.955257 Å^3
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.08
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3