methyl 1-{[1-(3-fluoro-4-hydroxyphenyl)ethyl]carbamoyl}cyclopropane-1-carboxylate

• ChemBase编号: 821114
• 分子式: C14H16FNO4
• 平均质量: 281.2795432
• 单一同位素质量: 281.10633622
• SMILES: C1(C(=O)NC(c2cc(c(cc2)O)F)C)(CC1)C(=O)OC
• Canonical SMILES: COC(=O)C1(CC1)C(=O)NC(c1ccc(c(c1)F)O)C
• InChI: InChI=1S/C14H16FNO4/c1-8(9-3-4-11(17)10(15)7-9)16-12(18)14(5-6-14)13(19)20-2/h3-4,7-8,17H,5-6H2,1-2H3,(H,16,18)
• InChIKey: OBASEHXMVWSYKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[1-(3-fluoro-4-hydroxyphenyl)ethyl]carbamoyl}cyclopropane-1-carboxylate
• IUPAC传统名: methyl 1-{[1-(3-fluoro-4-hydroxyphenyl)ethyl]carbamoyl}cyclopropane-1-carboxylate
• 别名: methyl 1-({[1-(3-fluoro-4-hydroxyphenyl)ethyl]amino}carbonyl)cyclopropanecarboxylate

理论计算性质

JChem

• Acid pKa: 8.395261
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8464215
• LogD (pH = 7.4): 1.8054738
• Log P: 1.8469697
• 摩尔折射率: 68.9778 cm^3
• 极化性: 26.685957 Å^3
• 极化表面积: 75.63 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: 4
• 质子供体: 2
• Log P: 0.58
• LOG S: -1.17
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5