1-{[4-(dimethylamino)oxan-4-yl]methyl}-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea

• ChemBase编号: 461785
• 分子式: C16H21F4N3O2
• 平均质量: 363.3504528
• 单一同位素质量: 363.15698981
• SMILES: C(c1cc(NC(=O)NCC2(N(C)C)CCOCC2)cc(c1)F)(F)(F)F
• Canonical SMILES: O=C(Nc1cc(F)cc(c1)C(F)(F)F)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C16H21F4N3O2/c1-23(2)15(3-5-25-6-4-15)10-21-14(24)22-13-8-11(16(18,19)20)7-12(17)9-13/h7-9H,3-6,10H2,1-2H3,(H2,21,22,24)
• InChIKey: VENNGOSGLYWLAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(dimethylamino)oxan-4-yl]methyl}-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
• IUPAC传统名: 1-{[4-(dimethylamino)oxan-4-yl]methyl}-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
• 别名: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-N'-[3-fluoro-5-(trifluoromethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.810036
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.224733
• LogD (pH = 7.4): 0.31693277
• Log P: 2.0252364
• 摩尔折射率: 87.0687 cm^3
• 极化性: 31.662502 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.48
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5