1-(1,4-dioxan-2-ylmethyl)-3-[2-(4-fluorophenoxy)pyridin-3-yl]-1-methylurea

• ChemBase编号: 398963
• 分子式: C18H20FN3O4
• 平均质量: 361.3675032
• 单一同位素质量: 361.14378436
• SMILES: C(=O)(Nc1c(Oc2ccc(F)cc2)nccc1)N(CC1OCCOC1)C
• Canonical SMILES: CN(C(=O)Nc1cccnc1Oc1ccc(cc1)F)CC1OCCOC1
• InChI: InChI=1S/C18H20FN3O4/c1-22(11-15-12-24-9-10-25-15)18(23)21-16-3-2-8-20-17(16)26-14-6-4-13(19)5-7-14/h2-8,15H,9-12H2,1H3,(H,21,23)
• InChIKey: GPXSNJYQODUQGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dioxan-2-ylmethyl)-3-[2-(4-fluorophenoxy)pyridin-3-yl]-1-methylurea
• IUPAC传统名: 1-(1,4-dioxan-2-ylmethyl)-3-[2-(4-fluorophenoxy)pyridin-3-yl]-1-methylurea
• 别名: N-(1,4-dioxan-2-ylmethyl)-N'-[2-(4-fluorophenoxy)pyridin-3-yl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 10.99411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1387985
• LogD (pH = 7.4): 2.1387227
• Log P: 2.138828
• 摩尔折射率: 93.7931 cm^3
• 极化性: 35.389404 Å^3
• 极化表面积: 72.92 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: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.24
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 5