ethyl 3-{3-[(2-fluorophenyl)formamido]propanamido}-4-methylpentanoate

• ChemBase编号: 694053
• 分子式: C18H25FN2O4
• 平均质量: 352.4005032
• 单一同位素质量: 352.17983551
• SMILES: c1(C(=O)NCCC(=O)NC(CC(=O)OCC)C(C)C)c(F)cccc1
• Canonical SMILES: CCOC(=O)CC(C(C)C)NC(=O)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C18H25FN2O4/c1-4-25-17(23)11-15(12(2)3)21-16(22)9-10-20-18(24)13-7-5-6-8-14(13)19/h5-8,12,15H,4,9-11H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: BXYCQHPVDQPCCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{3-[(2-fluorophenyl)formamido]propanamido}-4-methylpentanoate
• IUPAC传统名: ethyl 3-{3-[(2-fluorophenyl)formamido]propanamido}-4-methylpentanoate
• 别名: ethyl 3-({3-[(2-fluorobenzoyl)amino]propanoyl}amino)-4-methylpentanoate

理论计算性质

JChem

• Acid pKa: 13.247002
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8437618
• LogD (pH = 7.4): 1.8437613
• Log P: 1.8437619
• 摩尔折射率: 91.4685 cm^3
• 极化性: 35.13358 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.93
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 10