1-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholine-4-carbonyl)cyclopropane-1-carboxamide

• ChemBase编号: 450784
• 分子式: C17H19F3N2O3
• 平均质量: 356.3395696
• 单一同位素质量: 356.13477714
• SMILES: C1(C(=O)N2CC(OCC2)Cc2cc(C(F)(F)F)ccc2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N2O3/c18-17(19,20)12-3-1-2-11(8-12)9-13-10-22(6-7-25-13)15(24)16(4-5-16)14(21)23/h1-3,8,13H,4-7,9-10H2,(H2,21,23)
• InChIKey: PDJJDFPNLSJISS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholine-4-carbonyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholine-4-carbonyl)cyclopropane-1-carboxamide
• 别名: 1-({2-[3-(trifluoromethyl)benzyl]-4-morpholinyl}carbonyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.758947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8698738
• LogD (pH = 7.4): 1.8698738
• Log P: 1.8698738
• 摩尔折射率: 83.7849 cm^3
• 极化性: 31.608534 Å^3
• 极化表面积: 72.63 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: 1
• Log P: 1.86
• LOG S: -2.95
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 4