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

• ChemBase编号: 851332
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N(CC1OCCCC1)CC)Nc1ccc(Oc2cnccc2)cc1
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)Oc1cccnc1)CC1CCCCO1
• InChI: InChI=1S/C20H25N3O3/c1-2-23(15-19-6-3-4-13-25-19)20(24)22-16-8-10-17(11-9-16)26-18-7-5-12-21-14-18/h5,7-12,14,19H,2-4,6,13,15H2,1H3,(H,22,24)
• InChIKey: NTWCRNUYPMUDLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.866139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7800076
• LogD (pH = 7.4): 2.8267055
• Log P: 2.8273432
• 摩尔折射率: 101.0793 cm^3
• 极化性: 38.626984 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: 2.64
• LOG S: -4.05
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6