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

• ChemBase编号: 769876
• 分子式: C17H16FNO4
• 平均质量: 317.3116432
• 单一同位素质量: 317.10633622
• SMILES: C(=O)(NC(c1cc(c(cc1)O)F)C)c1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)NC(c1ccc(c(c1)F)O)C
• InChI: InChI=1S/C17H16FNO4/c1-10(11-6-7-15(20)14(18)9-11)19-16(21)12-4-3-5-13(8-12)17(22)23-2/h3-10,20H,1-2H3,(H,19,21)
• InChIKey: KYXPRTFPBDDKEM-UHFFFAOYSA-N

名称和登记号

名称

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

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): 3.0306756
• LogD (pH = 7.4): 2.989728
• Log P: 3.031224
• 摩尔折射率: 83.2871 cm^3
• 极化性: 31.178158 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: 3.04
• LOG S: -3.53
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5