3-{[4-(dimethylamino)oxan-4-yl]methyl}-1-[2-(2-fluorophenoxy)phenyl]urea

• ChemBase编号: 331751
• 分子式: C21H26FN3O3
• 平均质量: 387.4478432
• 单一同位素质量: 387.19581993
• SMILES: C(=O)(Nc1c(Oc2c(F)cccc2)cccc1)NCC1(N(C)C)CCOCC1
• Canonical SMILES: O=C(Nc1ccccc1Oc1ccccc1F)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C21H26FN3O3/c1-25(2)21(11-13-27-14-12-21)15-23-20(26)24-17-8-4-6-10-19(17)28-18-9-5-3-7-16(18)22/h3-10H,11-15H2,1-2H3,(H2,23,24,26)
• InChIKey: DFUSXBRXUIBUKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(dimethylamino)oxan-4-yl]methyl}-1-[2-(2-fluorophenoxy)phenyl]urea
• IUPAC传统名: 3-{[4-(dimethylamino)oxan-4-yl]methyl}-1-[2-(2-fluorophenoxy)phenyl]urea
• 别名: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-N'-[2-(2-fluorophenoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.864655
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.60228837
• LogD (pH = 7.4): 0.939372
• Log P: 2.6476753
• 摩尔折射率: 107.3358 cm^3
• 极化性: 40.721138 Å^3
• 极化表面积: 62.83 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: 2
• Log P: 3.39
• LOG S: -4.92
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6