1-[3-(4-fluorophenoxy)azetidine-1-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 592304
• 分子式: C14H15FN2O3
• 平均质量: 278.2789032
• 单一同位素质量: 278.10667057
• SMILES: C1(C(=O)N2CC(C2)Oc2ccc(F)cc2)(CC1)C(=O)N
• Canonical SMILES: O=C(C1(CC1)C(=O)N)N1CC(C1)Oc1ccc(cc1)F
• InChI: InChI=1S/C14H15FN2O3/c15-9-1-3-10(4-2-9)20-11-7-17(8-11)13(19)14(5-6-14)12(16)18/h1-4,11H,5-8H2,(H2,16,18)
• InChIKey: IPTILKZCMODSGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-fluorophenoxy)azetidine-1-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[3-(4-fluorophenoxy)azetidine-1-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[3-(4-fluorophenoxy)azetidin-1-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.399213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.81261796
• LogD (pH = 7.4): 0.81261796
• Log P: 0.81261796
• 摩尔折射率: 68.1687 cm^3
• 极化性: 26.465775 Å^3
• 极化表面积: 72.63 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: 1
• Log P: -0.33
• LOG S: -2.26
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 4