N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide

• ChemBase编号: 396602
• 分子式: C20H20FNO3
• 平均质量: 341.3761032
• 单一同位素质量: 341.14272173
• SMILES: C1(CC1)(C(=O)NCCC1Oc2c(OC1)cccc2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H20FNO3/c21-15-7-5-14(6-8-15)20(10-11-20)19(23)22-12-9-16-13-24-17-3-1-2-4-18(17)25-16/h1-8,16H,9-13H2,(H,22,23)
• InChIKey: WYYWQDRFDNNVFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-(4-fluorophenyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.606159
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2402844
• LogD (pH = 7.4): 3.2402844
• Log P: 3.2402844
• 摩尔折射率: 91.1562 cm^3
• 极化性: 35.426537 Å^3
• 极化表面积: 47.56 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: 2.9
• LOG S: -4.17
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5