3-[3-(methylsulfamoyl)phenyl]-1-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]urea

• ChemBase编号: 719539
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: S(=O)(=O)(c1cc(NC(=O)NCCN2c3c(CCC2)cccc3)ccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1cccc(c1)NC(=O)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C19H24N4O3S/c1-20-27(25,26)17-9-4-8-16(14-17)22-19(24)21-11-13-23-12-5-7-15-6-2-3-10-18(15)23/h2-4,6,8-10,14,20H,5,7,11-13H2,1H3,(H2,21,22,24)
• InChIKey: NLUOLWZUKKDEJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(methylsulfamoyl)phenyl]-1-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]urea
• IUPAC传统名: 1-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-3-[3-(methylsulfamoyl)phenyl]urea
• 别名: 3-[({[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]amino}carbonyl)amino]-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.032832
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2785044
• LogD (pH = 7.4): 2.323503
• Log P: 2.3250155
• 摩尔折射率: 107.9772 cm^3
• 极化性: 40.767178 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.1
• LOG S: -3.83
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 5