1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 742761
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1(C(=O)CCN(Cc2cc(c(cc2)OC)OCC)CC1)Cc1ccc(cc1)C
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCN(C(=O)CC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C23H30N2O3/c1-4-28-22-15-20(9-10-21(22)27-3)16-24-12-11-23(26)25(14-13-24)17-19-7-5-18(2)6-8-19/h5-10,15H,4,11-14,16-17H2,1-3H3
• InChIKey: BCJSKYDEXYMYCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-(3-ethoxy-4-methoxybenzyl)-4-(4-methylbenzyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7600782
• LogD (pH = 7.4): 3.1971622
• Log P: 3.3778832
• 摩尔折射率: 112.3601 cm^3
• 极化性: 43.45946 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.15
• LOG S: -2.54
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4