1-{3-[2-(trifluoromethyl)morpholine-4-carbonyl]phenyl}imidazolidin-2-one

• ChemBase编号: 863967
• 分子式: C15H16F3N3O3
• 平均质量: 343.3010496
• 单一同位素质量: 343.11437605
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)ccc2)CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H16F3N3O3/c16-15(17,18)12-9-20(6-7-24-12)13(22)10-2-1-3-11(8-10)21-5-4-19-14(21)23/h1-3,8,12H,4-7,9H2,(H,19,23)
• InChIKey: GHODZACFJSHPKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(trifluoromethyl)morpholine-4-carbonyl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{3-[2-(trifluoromethyl)morpholine-4-carbonyl]phenyl}imidazolidin-2-one
• 别名: 1-(3-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}phenyl)imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.887983
• LogD (pH = 7.4): 0.88798314
• Log P: 0.88798314
• 摩尔折射率: 78.7079 cm^3
• 极化性: 28.97779 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.48
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3