3-[4-(difluoromethoxy)-2-methylphenyl]-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea

• ChemBase编号: 473947
• 分子式: C18H21F2N3O3
• 平均质量: 365.3744464
• 单一同位素质量: 365.15509799
• SMILES: C(=O)(Nc1c(cc(OC(F)F)cc1)C)N(Cc1ccncc1)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1ccc(cc1C)OC(F)F)Cc1ccncc1
• InChI: InChI=1S/C18H21F2N3O3/c1-13-11-15(26-17(19)20)3-4-16(13)22-18(24)23(9-10-25-2)12-14-5-7-21-8-6-14/h3-8,11,17H,9-10,12H2,1-2H3,(H,22,24)
• InChIKey: RUSUJZIDHPQAJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.997091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9575057
• LogD (pH = 7.4): 3.065477
• Log P: 3.0670962
• 摩尔折射率: 94.4036 cm^3
• 极化性: 35.042805 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.06
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8