1-ethyl-1-(oxan-4-ylmethyl)-3-[2-(pyridin-3-yloxy)phenyl]urea

• ChemBase编号: 737141
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(Nc1c(Oc2cnccc2)cccc1)N(CC1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)Nc1ccccc1Oc1cccnc1)CC1CCOCC1
• InChI: InChI=1S/C20H25N3O3/c1-2-23(15-16-9-12-25-13-10-16)20(24)22-18-7-3-4-8-19(18)26-17-6-5-11-21-14-17/h3-8,11,14,16H,2,9-10,12-13,15H2,1H3,(H,22,24)
• InChIKey: YUPAHNBMWLQXIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-1-(oxan-4-ylmethyl)-3-[2-(pyridin-3-yloxy)phenyl]urea
• IUPAC传统名: 1-ethyl-1-(oxan-4-ylmethyl)-3-[2-(pyridin-3-yloxy)phenyl]urea
• 别名: N-ethyl-N'-[2-(pyridin-3-yloxy)phenyl]-N-(tetrahydro-2H-pyran-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.760644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3394911
• LogD (pH = 7.4): 2.385329
• Log P: 2.3859723
• 摩尔折射率: 101.5171 cm^3
• 极化性: 38.629093 Å^3
• 极化表面积: 63.69 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: 1
• Log P: 2.86
• LOG S: -4.23
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6