N-(3-{4-ethoxy-3-[(methylamino)methyl]phenyl}phenyl)acetamide

• ChemBase编号: 782299
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c1(cc(c2cc(NC(=O)C)ccc2)ccc1OCC)CNC
• Canonical SMILES: CNCc1cc(ccc1OCC)c1cccc(c1)NC(=O)C
• InChI: InChI=1S/C18H22N2O2/c1-4-22-18-9-8-15(10-16(18)12-19-3)14-6-5-7-17(11-14)20-13(2)21/h5-11,19H,4,12H2,1-3H3,(H,20,21)
• InChIKey: MHABBMJPBFKLFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{4-ethoxy-3-[(methylamino)methyl]phenyl}phenyl)acetamide
• IUPAC传统名: N-(3-{4-ethoxy-3-[(methylamino)methyl]phenyl}phenyl)acetamide
• 别名: N-{4'-ethoxy-3'-[(methylamino)methyl]biphenyl-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.2170315
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.47004002
• LogD (pH = 7.4): 0.91466254
• Log P: 2.615667
• 摩尔折射率: 90.517 cm^3
• 极化性: 35.762184 Å^3
• 极化表面积: 50.36 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: 3
• 质子供体: 2
• Log P: 2.49
• LOG S: -3.5
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6