1-[4-(difluoromethoxy)-2-methylphenyl]-3-[(3-methyloxetan-3-yl)methyl]urea

• ChemBase编号: 506827
• 分子式: C14H18F2N2O3
• 平均质量: 300.3011264
• 单一同位素质量: 300.12854889
• SMILES: C(=O)(Nc1c(cc(OC(F)F)cc1)C)NCC1(COC1)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)OC(F)F)NCC1(C)COC1
• InChI: InChI=1S/C14H18F2N2O3/c1-9-5-10(21-12(15)16)3-4-11(9)18-13(19)17-6-14(2)7-20-8-14/h3-5,12H,6-8H2,1-2H3,(H2,17,18,19)
• InChIKey: RDCHPBUFABYENZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(difluoromethoxy)-2-methylphenyl]-3-[(3-methyloxetan-3-yl)methyl]urea
• IUPAC传统名: 1-[4-(difluoromethoxy)-2-methylphenyl]-3-[(3-methyloxetan-3-yl)methyl]urea
• 别名: N-[4-(difluoromethoxy)-2-methylphenyl]-N'-[(3-methyloxetan-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 14.228285
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6060603
• LogD (pH = 7.4): 2.6060603
• Log P: 2.6060603
• 摩尔折射率: 74.1893 cm^3
• 极化性: 27.536913 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.66
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 5