3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1,4-oxazepan-6-ylmethyl)urea

• ChemBase编号: 774043
• 分子式: C14H17ClF3N3O2
• 平均质量: 351.7518896
• 单一同位素质量: 351.09613914
• SMILES: C(c1cc(NC(=O)NCC2CNCCOC2)c(cc1)Cl)(F)(F)F
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)C(F)(F)F)NCC1CNCCOC1
• InChI: InChI=1S/C14H17ClF3N3O2/c15-11-2-1-10(14(16,17)18)5-12(11)21-13(22)20-7-9-6-19-3-4-23-8-9/h1-2,5,9,19H,3-4,6-8H2,(H2,20,21,22)
• InChIKey: QITANAXQZKVBGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1,4-oxazepan-6-ylmethyl)urea
• IUPAC传统名: 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1,4-oxazepan-6-ylmethyl)urea
• 别名: N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(1,4-oxazepan-6-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.074372
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.129464
• LogD (pH = 7.4): -0.09402951
• Log P: 2.0538619
• 摩尔折射率: 81.6292 cm^3
• 极化性: 30.20356 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.38
• LOG S: -3.8
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 3