3-[4-(difluoromethoxy)-2-methylphenyl]-1-[1-(3-methylpyridin-2-yl)propan-2-yl]urea

• ChemBase编号: 845608
• 分子式: C18H21F2N3O2
• 平均质量: 349.3750464
• 单一同位素质量: 349.16018337
• SMILES: C(=O)(Nc1c(cc(OC(F)F)cc1)C)NC(Cc1ncccc1C)C
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)Nc1ccc(cc1C)OC(F)F
• InChI: InChI=1S/C18H21F2N3O2/c1-11-5-4-8-21-16(11)10-13(3)22-18(24)23-15-7-6-14(9-12(15)2)25-17(19)20/h4-9,13,17H,10H2,1-3H3,(H2,22,23,24)
• InChIKey: TYHRTXSNQOZCLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.20159
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0095983
• LogD (pH = 7.4): 4.136961
• Log P: 4.138877
• 摩尔折射率: 92.1006 cm^3
• 极化性: 34.23209 Å^3
• 极化表面积: 63.25 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: 3
• 质子供体: 2
• Log P: 2.9
• LOG S: -2.92
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6