1-[(1S,2S)-2-hydroxycyclohexyl]-3-[2-(pyridin-3-yloxy)phenyl]urea

• ChemBase编号: 824670
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C(=O)(Nc1c(Oc2cnccc2)cccc1)N[C@@H]1[C@@H](O)CCCC1
• Canonical SMILES: O=C(Nc1ccccc1Oc1cccnc1)N[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C18H21N3O3/c22-16-9-3-1-7-14(16)20-18(23)21-15-8-2-4-10-17(15)24-13-6-5-11-19-12-13/h2,4-6,8,10-12,14,16,22H,1,3,7,9H2,(H2,20,21,23)/t14-,16-/m0/s1
• InChIKey: FORWIVMUGCBZPH-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,2S)-2-hydroxycyclohexyl]-3-[2-(pyridin-3-yloxy)phenyl]urea
• IUPAC传统名: 1-[(1S,2S)-2-hydroxycyclohexyl]-3-[2-(pyridin-3-yloxy)phenyl]urea
• 别名: N-[(1S*,2S*)-2-hydroxycyclohexyl]-N'-[2-(pyridin-3-yloxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.847331
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0615873
• LogD (pH = 7.4): 2.1074286
• Log P: 2.1080685
• 摩尔折射率: 90.954 cm^3
• 极化性: 34.878662 Å^3
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.51
• LOG S: -3.73
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 4