N-methyl-3-[N-methyl-1-(3-phenylphenyl)formamido]butanamide

• ChemBase编号: 837553
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(N(C(CC(=O)NC)C)C)c1cc(c2ccccc2)ccc1
• Canonical SMILES: CNC(=O)CC(N(C(=O)c1cccc(c1)c1ccccc1)C)C
• InChI: InChI=1S/C19H22N2O2/c1-14(12-18(22)20-2)21(3)19(23)17-11-7-10-16(13-17)15-8-5-4-6-9-15/h4-11,13-14H,12H2,1-3H3,(H,20,22)
• InChIKey: CVTXBAOMBMDWQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[N-methyl-1-(3-phenylphenyl)formamido]butanamide
• IUPAC传统名: N-methyl-3-[N-methyl-1-(3-phenylphenyl)formamido]butanamide
• 别名: N-methyl-N-[1-methyl-3-(methylamino)-3-oxopropyl]biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.848934
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.466768
• LogD (pH = 7.4): 2.466768
• Log P: 2.466768
• 摩尔折射率: 91.9877 cm^3
• 极化性: 36.38815 Å^3
• 极化表面积: 49.41 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: 1.58
• LOG S: -2.81
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5