1-(4-methanesulfonylphenyl)-3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]urea

• ChemBase编号: 821177
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S(=O)(=O)(c1ccc(NC(=O)NCc2nc3c(c(n2)C)CCCC3)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)S(=O)(=O)C)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C18H22N4O3S/c1-12-15-5-3-4-6-16(15)22-17(20-12)11-19-18(23)21-13-7-9-14(10-8-13)26(2,24)25/h7-10H,3-6,11H2,1-2H3,(H2,19,21,23)
• InChIKey: KGYVXSQJMVKVTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methanesulfonylphenyl)-3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]urea
• IUPAC传统名: 1-(4-methanesulfonylphenyl)-3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]urea
• 别名: N-[4-(methylsulfonyl)phenyl]-N'-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.672254
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8906839
• LogD (pH = 7.4): 1.8908163
• Log P: 1.8908204
• 摩尔折射率: 100.9355 cm^3
• 极化性: 38.406116 Å^3
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.73
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 4