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

• ChemBase编号: 414312
• 分子式: C17H24F2N2O3
• 平均质量: 342.3808664
• 单一同位素质量: 342.17549908
• SMILES: C(=O)(Nc1c(cc(OC(F)F)cc1)C)N(CCCC1OCCC1)C
• Canonical SMILES: FC(Oc1ccc(c(c1)C)NC(=O)N(CCCC1CCCO1)C)F
• InChI: InChI=1S/C17H24F2N2O3/c1-12-11-14(24-16(18)19)7-8-15(12)20-17(22)21(2)9-3-5-13-6-4-10-23-13/h7-8,11,13,16H,3-6,9-10H2,1-2H3,(H,20,22)
• InChIKey: BDZCOIALHOLESD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079668
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6031826
• LogD (pH = 7.4): 3.6031826
• Log P: 3.6031826
• 摩尔折射率: 88.6691 cm^3
• 极化性: 32.99525 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.6
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7