1-[(3,4-dimethoxyphenyl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 637363
• 分子式: C22H25F3N2O3
• 平均质量: 422.4407096
• 单一同位素质量: 422.18172733
• SMILES: N1(C(=O)CCN(Cc2cc(c(cc2)OC)OC)CC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1cc(ccc1OC)CN1CCN(C(=O)CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H25F3N2O3/c1-29-19-7-6-17(13-20(19)30-2)14-26-9-8-21(28)27(11-10-26)15-16-4-3-5-18(12-16)22(23,24)25/h3-7,12-13H,8-11,14-15H2,1-2H3
• InChIKey: UWPNJDCQJVMWBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethoxyphenyl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-[(3,4-dimethoxyphenyl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-(3,4-dimethoxybenzyl)-4-[3-(trifluoromethyl)benzyl]-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): 1.822653
• LogD (pH = 7.4): 3.2233815
• Log P: 3.3855023
• 摩尔折射率: 108.544 cm^3
• 极化性: 40.875175 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: 4.0
• LOG S: -2.62
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4