1-(4-methanesulfonylphenyl)-3-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]urea

• ChemBase编号: 471930
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: S(=O)(=O)(c1ccc(NC(=O)NCCCN2c3c(CCC2)cccc3)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)S(=O)(=O)C)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C20H25N3O3S/c1-27(25,26)18-11-9-17(10-12-18)22-20(24)21-13-5-15-23-14-4-7-16-6-2-3-8-19(16)23/h2-3,6,8-12H,4-5,7,13-15H2,1H3,(H2,21,22,24)
• InChIKey: LGEUDPSBZAKFHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methanesulfonylphenyl)-3-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]urea
• IUPAC传统名: 3-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-1-(4-methanesulfonylphenyl)urea
• 别名: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-N'-[4-(methylsulfonyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.717572
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1042984
• LogD (pH = 7.4): 2.3903773
• Log P: 2.395577
• 摩尔折射率: 109.7916 cm^3
• 极化性: 41.461258 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.51
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6