1-[(1-hydroxycyclohexyl)methyl]-3-[2-(pyridin-2-ylmethoxy)phenyl]urea

• ChemBase编号: 863036
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(Nc1c(OCc2ncccc2)cccc1)NCC1(O)CCCCC1
• Canonical SMILES: O=C(Nc1ccccc1OCc1ccccn1)NCC1(O)CCCCC1
• InChI: InChI=1S/C20H25N3O3/c24-19(22-15-20(25)11-5-1-6-12-20)23-17-9-2-3-10-18(17)26-14-16-8-4-7-13-21-16/h2-4,7-10,13,25H,1,5-6,11-12,14-15H2,(H2,22,23,24)
• InChIKey: FIVHHHFTLNLLOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-hydroxycyclohexyl)methyl]-3-[2-(pyridin-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 1-[(1-hydroxycyclohexyl)methyl]-3-[2-(pyridin-2-ylmethoxy)phenyl]urea
• 别名: N-[(1-hydroxycyclohexyl)methyl]-N'-[2-(pyridin-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.969647
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5567513
• LogD (pH = 7.4): 2.5645142
• Log P: 2.5646253
• 摩尔折射率: 100.0872 cm^3
• 极化性: 38.495953 Å^3
• 极化表面积: 83.48 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: 4
• 质子供体: 3
• Log P: 2.24
• LOG S: -2.4
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 6