1-[2-(4-fluorophenyl)morpholine-4-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 586206
• 分子式: C15H17FN2O3
• 平均质量: 292.3054832
• 单一同位素质量: 292.12232063
• SMILES: C1(C(=O)N2CC(c3ccc(cc3)F)OCC2)(CC1)C(=O)N
• Canonical SMILES: O=C(C1(CC1)C(=O)N)N1CCOC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C15H17FN2O3/c16-11-3-1-10(2-4-11)12-9-18(7-8-21-12)14(20)15(5-6-15)13(17)19/h1-4,12H,5-9H2,(H2,17,19)
• InChIKey: AGYLAWZVQDMDFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenyl)morpholine-4-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[2-(4-fluorophenyl)morpholine-4-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[2-(4-fluorophenyl)morpholin-4-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.370909
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.846066
• LogD (pH = 7.4): 0.846066
• Log P: 0.846066
• 摩尔折射率: 73.2726 cm^3
• 极化性: 28.299667 Å^3
• 极化表面积: 72.63 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: 0.32
• LOG S: -2.92
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 3