1-[4-(difluoromethoxy)-2-methylphenyl]-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea

• ChemBase编号: 709545
• 分子式: C15H21F2N3O4S
• 平均质量: 377.4067464
• 单一同位素质量: 377.12208361
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)Nc1c(cc(OC(F)F)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)OC(F)F)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C15H21F2N3O4S/c1-11-10-12(24-14(16)17)4-5-13(11)19-15(21)18-6-9-25(22,23)20-7-2-3-8-20/h4-5,10,14H,2-3,6-9H2,1H3,(H2,18,19,21)
• InChIKey: CULNKUVCNZVPKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(difluoromethoxy)-2-methylphenyl]-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea
• IUPAC传统名: 1-[4-(difluoromethoxy)-2-methylphenyl]-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea
• 别名: N-[4-(difluoromethoxy)-2-methylphenyl]-N'-[2-(pyrrolidin-1-ylsulfonyl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 14.223413
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6821594
• LogD (pH = 7.4): 1.6821594
• Log P: 1.6821594
• 摩尔折射率: 89.5638 cm^3
• 极化性: 34.089626 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 1.75
• LOG S: -3.45
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6