1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]urea

• ChemBase编号: 352910
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N[C@@H]2c3c(CCC2)cccc3)ccc1)N(C)C
• Canonical SMILES: O=C(N[C@H]1CCCc2c1cccc2)Nc1cccc(c1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C19H24N4O3S/c1-23(2)27(25,26)22-16-10-6-9-15(13-16)20-19(24)21-18-12-5-8-14-7-3-4-11-17(14)18/h3-4,6-7,9-11,13,18,22H,5,8,12H2,1-2H3,(H2,20,21,24)/t18-/m0/s1
• InChIKey: LMJAOCSTTAVAIC-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• IUPAC传统名: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• 别名: N-(3-{[(dimethylamino)sulfonyl]amino}phenyl)-N'-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]urea

理论计算性质

JChem

• Acid pKa: 10.728896
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.178786
• LogD (pH = 7.4): 2.1786091
• Log P: 2.1787896
• 摩尔折射率: 106.5401 cm^3
• 极化性: 41.17383 Å^3
• 极化表面积: 90.54 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: 3
• Log P: 2.82
• LOG S: -4.44
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 3