1-[4-(difluoromethoxy)-2-methylphenyl]-3-(furan-2-ylmethyl)-3-(2-hydroxyethyl)urea

• ChemBase编号: 749069
• 分子式: C16H18F2N2O4
• 平均质量: 340.3219264
• 单一同位素质量: 340.12346351
• SMILES: C(=O)(Nc1c(cc(OC(F)F)cc1)C)N(Cc1occc1)CCO
• Canonical SMILES: OCCN(C(=O)Nc1ccc(cc1C)OC(F)F)Cc1ccco1
• InChI: InChI=1S/C16H18F2N2O4/c1-11-9-12(24-15(17)18)4-5-14(11)19-16(22)20(6-7-21)10-13-3-2-8-23-13/h2-5,8-9,15,21H,6-7,10H2,1H3,(H,19,22)
• InChIKey: KORQZILMCJUOMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(difluoromethoxy)-2-methylphenyl]-3-(furan-2-ylmethyl)-3-(2-hydroxyethyl)urea
• IUPAC传统名: 1-[4-(difluoromethoxy)-2-methylphenyl]-3-(furan-2-ylmethyl)-3-(2-hydroxyethyl)urea
• 别名: N'-[4-(difluoromethoxy)-2-methylphenyl]-N-(2-furylmethyl)-N-(2-hydroxyethyl)urea

理论计算性质

JChem

• Acid pKa: 13.971403
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7018888
• LogD (pH = 7.4): 2.7018888
• Log P: 2.7018888
• 摩尔折射率: 84.2002 cm^3
• 极化性: 30.995586 Å^3
• 极化表面积: 74.94 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: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 7