1-[(1-hydroxycyclohexyl)methyl]-3-(6-phenoxypyridin-3-yl)urea

• ChemBase编号: 373817
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C(=O)(Nc1cnc(Oc2ccccc2)cc1)NCC1(O)CCCCC1
• Canonical SMILES: O=C(Nc1ccc(nc1)Oc1ccccc1)NCC1(O)CCCCC1
• InChI: InChI=1S/C19H23N3O3/c23-18(21-14-19(24)11-5-2-6-12-19)22-15-9-10-17(20-13-15)25-16-7-3-1-4-8-16/h1,3-4,7-10,13,24H,2,5-6,11-12,14H2,(H2,21,22,23)
• InChIKey: DUMZIEYCIWWDPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-hydroxycyclohexyl)methyl]-3-(6-phenoxypyridin-3-yl)urea
• IUPAC传统名: 1-[(1-hydroxycyclohexyl)methyl]-3-(6-phenoxypyridin-3-yl)urea
• 别名: N-[(1-hydroxycyclohexyl)methyl]-N'-(6-phenoxypyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.457292
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.0110824
• LogD (pH = 7.4): 3.0110924
• Log P: 3.0110962
• 摩尔折射率: 96.0879 cm^3
• 极化性: 36.720055 Å^3
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.91
• LOG S: -4.17
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 5