3-(4-methanesulfonylphenyl)-1-[1-(2-methoxyphenyl)propan-2-yl]-1-methylurea

• ChemBase编号: 425982
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: C(=O)(N(C(Cc1c(OC)cccc1)C)C)Nc1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: COc1ccccc1CC(N(C(=O)Nc1ccc(cc1)S(=O)(=O)C)C)C
• InChI: InChI=1S/C19H24N2O4S/c1-14(13-15-7-5-6-8-18(15)25-3)21(2)19(22)20-16-9-11-17(12-10-16)26(4,23)24/h5-12,14H,13H2,1-4H3,(H,20,22)
• InChIKey: LRERUBXHHMIVFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methanesulfonylphenyl)-1-[1-(2-methoxyphenyl)propan-2-yl]-1-methylurea
• IUPAC传统名: 3-(4-methanesulfonylphenyl)-1-[1-(2-methoxyphenyl)propan-2-yl]-1-methylurea
• 别名: N-[2-(2-methoxyphenyl)-1-methylethyl]-N-methyl-N'-[4-(methylsulfonyl)phenyl]urea

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.4371095
• LogD (pH = 7.4): 2.4371066
• Log P: 2.4371095
• 摩尔折射率: 103.6443 cm^3
• 极化性: 39.96454 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.570272
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 2.42
• LOG S: -4.01
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4