1-{[4-(diethylamino)phenyl]methyl}-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 389115
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: N1(C(=O)CCN(Cc2ccc(N(CC)CC)cc2)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: CCN(c1ccc(cc1)CN1CCN(C(=O)CC1)Cc1ccc(cc1)OC)CC
• InChI: InChI=1S/C24H33N3O2/c1-4-26(5-2)22-10-6-20(7-11-22)18-25-15-14-24(28)27(17-16-25)19-21-8-12-23(29-3)13-9-21/h6-13H,4-5,14-19H2,1-3H3
• InChIKey: FHTUQBFSMZRROH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(diethylamino)phenyl]methyl}-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-{[4-(diethylamino)phenyl]methyl}-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-[4-(diethylamino)benzyl]-4-(4-methoxybenzyl)-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): 1.0807996
• LogD (pH = 7.4): 2.912865
• Log P: 3.4869847
• 摩尔折射率: 120.0329 cm^3
• 极化性: 45.850197 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.6
• LOG S: -2.76
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4