N-methyl-3-{methyl[(3,4,5-trifluorophenyl)methyl]amino}butanamide

• ChemBase编号: 337977
• 分子式: C13H17F3N2O
• 平均质量: 274.2820896
• 单一同位素质量: 274.12929783
• SMILES: c1(c(cc(cc1F)CN(C(CC(=O)NC)C)C)F)F
• Canonical SMILES: CNC(=O)CC(N(Cc1cc(F)c(c(c1)F)F)C)C
• InChI: InChI=1S/C13H17F3N2O/c1-8(4-12(19)17-2)18(3)7-9-5-10(14)13(16)11(15)6-9/h5-6,8H,4,7H2,1-3H3,(H,17,19)
• InChIKey: BNXOWFOPAMEMRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{methyl[(3,4,5-trifluorophenyl)methyl]amino}butanamide
• IUPAC传统名: N-methyl-3-{methyl[(3,4,5-trifluorophenyl)methyl]amino}butanamide
• 别名: N-methyl-3-[methyl(3,4,5-trifluorobenzyl)amino]butanamide

理论计算性质

JChem

• Acid pKa: 13.633514
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.78365177
• LogD (pH = 7.4): 0.98998475
• Log P: 1.891053
• 摩尔折射率: 67.1716 cm^3
• 极化性: 25.08995 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.46
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5