1-[1-(4-methanesulfonylphenyl)ethyl]-3-(2,4,6-trimethylpyridin-3-yl)urea

• ChemBase编号: 363409
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: S(=O)(=O)(c1ccc(C(NC(=O)Nc2c(nc(cc2C)C)C)C)cc1)C
• Canonical SMILES: O=C(Nc1c(C)cc(nc1C)C)NC(c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C18H23N3O3S/c1-11-10-12(2)19-14(4)17(11)21-18(22)20-13(3)15-6-8-16(9-7-15)25(5,23)24/h6-10,13H,1-5H3,(H2,20,21,22)
• InChIKey: ZICZLKXGCFBFKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methanesulfonylphenyl)ethyl]-3-(2,4,6-trimethylpyridin-3-yl)urea
• IUPAC传统名: 1-[1-(4-methanesulfonylphenyl)ethyl]-3-(2,4,6-trimethylpyridin-3-yl)urea
• 别名: N-{1-[4-(methylsulfonyl)phenyl]ethyl}-N'-(2,4,6-trimethylpyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.8001795
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.48736212
• LogD (pH = 7.4): 1.5622783
• Log P: 1.6409327
• 摩尔折射率: 99.5967 cm^3
• 极化性: 38.160587 Å^3
• 极化表面积: 88.16 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: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.48
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 4