3-cyclohexyl-1-[4-(difluoromethoxy)phenyl]-3-(pyridin-2-ylmethyl)urea

• ChemBase编号: 836004
• 分子式: C20H23F2N3O2
• 平均质量: 375.4123264
• 单一同位素质量: 375.17583343
• SMILES: C(=O)(N(Cc1ncccc1)C1CCCCC1)Nc1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)NC(=O)N(C1CCCCC1)Cc1ccccn1)F
• InChI: InChI=1S/C20H23F2N3O2/c21-19(22)27-18-11-9-15(10-12-18)24-20(26)25(17-7-2-1-3-8-17)14-16-6-4-5-13-23-16/h4-6,9-13,17,19H,1-3,7-8,14H2,(H,24,26)
• InChIKey: MTINGTJJBHZLBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.775235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4637713
• LogD (pH = 7.4): 4.481166
• Log P: 4.481393
• 摩尔折射率: 98.8109 cm^3
• 极化性: 37.321445 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 3.32
• LOG S: -3.47
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6