2-methoxy-1-{4-[(2-phenylphenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 848434
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(=O)COC)CCN(Cc2c(c3ccccc3)cccc2)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1ccccc1c1ccccc1
• InChI: InChI=1S/C21H26N2O2/c1-25-17-21(24)23-13-7-12-22(14-15-23)16-19-10-5-6-11-20(19)18-8-3-2-4-9-18/h2-6,8-11H,7,12-17H2,1H3
• InChIKey: PTEBOSGXGUBFSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[(2-phenylphenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-[(2-phenylphenyl)methyl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-(biphenyl-2-ylmethyl)-4-(methoxyacetyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.82484
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.33107513
• LogD (pH = 7.4): 1.4245857
• Log P: 2.5217202
• 摩尔折射率: 101.377 cm^3
• 极化性: 40.594414 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.32
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5