3-[N-(propan-2-yl)-1-[4-(trifluoromethyl)phenyl]formamido]propanamide

• ChemBase编号: 719414
• 分子式: C14H17F3N2O2
• 平均质量: 302.2921896
• 单一同位素质量: 302.12421245
• SMILES: C(=O)(N(CCC(=O)N)C(C)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CC(N(C(=O)c1ccc(cc1)C(F)(F)F)CCC(=O)N)C
• InChI: InChI=1S/C14H17F3N2O2/c1-9(2)19(8-7-12(18)20)13(21)10-3-5-11(6-4-10)14(15,16)17/h3-6,9H,7-8H2,1-2H3,(H2,18,20)
• InChIKey: GPQRTIVFZVRMJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[N-(propan-2-yl)-1-[4-(trifluoromethyl)phenyl]formamido]propanamide
• IUPAC传统名: 3-{N-isopropyl-1-[4-(trifluoromethyl)phenyl]formamido}propanamide
• 别名: N-(3-amino-3-oxopropyl)-N-isopropyl-4-(trifluoromethyl)benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.192687
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.830523
• LogD (pH = 7.4): 1.8305231
• Log P: 1.8305231
• 摩尔折射率: 72.6771 cm^3
• 极化性: 26.606112 Å^3
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.38
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 5