methyl 4-{[(4-fluorophenyl)methyl](prop-2-en-1-yl)carbamoyl}butanoate

• ChemBase编号: 520080
• 分子式: C16H20FNO3
• 平均质量: 293.3333032
• 单一同位素质量: 293.14272173
• SMILES: C(=O)(N(Cc1ccc(F)cc1)CC=C)CCCC(=O)OC
• Canonical SMILES: C=CCN(C(=O)CCCC(=O)OC)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H20FNO3/c1-3-11-18(12-13-7-9-14(17)10-8-13)15(19)5-4-6-16(20)21-2/h3,7-10H,1,4-6,11-12H2,2H3
• InChIKey: BIFNMWCQFRTZEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(4-fluorophenyl)methyl](prop-2-en-1-yl)carbamoyl}butanoate
• IUPAC传统名: methyl 4-{[(4-fluorophenyl)methyl](prop-2-en-1-yl)carbamoyl}butanoate
• 别名: methyl 5-[allyl(4-fluorobenzyl)amino]-5-oxopentanoate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.430814
• LogD (pH = 7.4): 2.430814
• Log P: 2.4308143
• 摩尔折射率: 78.5144 cm^3
• 极化性: 30.154863 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.72
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 9