1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 405252
• 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)Cc1c(C)cccc1
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCC(=O)N(CC1)Cc1ccccc1C
• InChI: InChI=1S/C23H30N2O3/c1-4-28-22-15-19(9-10-21(22)27-3)16-24-12-11-23(26)25(14-13-24)17-20-8-6-5-7-18(20)2/h5-10,15H,4,11-14,16-17H2,1-3H3
• InChIKey: DOJNJFWKPYILGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-(3-ethoxy-4-methoxybenzyl)-4-(2-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): 1.7671599
• LogD (pH = 7.4): 3.19965
• Log P: 3.3778832
• 摩尔折射率: 112.3601 cm^3
• 极化性: 43.45973 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: 4.1
• LOG S: -2.48
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4