N,N-dimethyl-2-{[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]amino}ethane-1-sulfonamide

• ChemBase编号: 619526
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: S(=O)(=O)(N(C)C)CCNCCC(=O)N1c2c(CCC1)cccc2
• Canonical SMILES: O=C(N1CCCc2c1cccc2)CCNCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C16H25N3O3S/c1-18(2)23(21,22)13-11-17-10-9-16(20)19-12-5-7-14-6-3-4-8-15(14)19/h3-4,6,8,17H,5,7,9-13H2,1-2H3
• InChIKey: OICNTMGGNUXTKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]amino}ethane-1-sulfonamide
• IUPAC传统名: 2-{[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]amino}-N,N-dimethylethanesulfonamide
• 别名: 2-{[3-(3,4-dihydroquinolin-1(2H)-yl)-3-oxopropyl]amino}-N,N-dimethylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 19.96029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4487917
• LogD (pH = 7.4): -0.7277405
• Log P: 0.1977096
• 摩尔折射率: 90.7963 cm^3
• 极化性: 36.059273 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.17
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6