1-(4-methanesulfonylphenyl)-3-methyl-3-[3-(oxolan-2-yl)propyl]urea

• ChemBase编号: 505507
• 分子式: C16H24N2O4S
• 平均质量: 340.43776
• 单一同位素质量: 340.14567826
• SMILES: S(=O)(=O)(c1ccc(NC(=O)N(CCCC2OCCC2)C)cc1)C
• Canonical SMILES: O=C(N(CCCC1CCCO1)C)Nc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H24N2O4S/c1-18(11-3-5-14-6-4-12-22-14)16(19)17-13-7-9-15(10-8-13)23(2,20)21/h7-10,14H,3-6,11-12H2,1-2H3,(H,17,19)
• InChIKey: YEFOLAUGWNUQIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methanesulfonylphenyl)-3-methyl-3-[3-(oxolan-2-yl)propyl]urea
• IUPAC传统名: 1-(4-methanesulfonylphenyl)-3-methyl-3-[3-(oxolan-2-yl)propyl]urea
• 别名: N-methyl-N'-[4-(methylsulfonyl)phenyl]-N-[3-(tetrahydrofuran-2-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 12.59116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1609827
• LogD (pH = 7.4): 1.1609801
• Log P: 1.1609827
• 摩尔折射率: 91.1594 cm^3
• 极化性: 35.211357 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.31
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6