4-[(3-methoxyphenyl)methyl]-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one

• ChemBase编号: 462848
• 分子式: C21H21F3N2O3
• 平均质量: 406.3982496
• 单一同位素质量: 406.1504272
• SMILES: N1(C(=O)CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CCC1=O)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H21F3N2O3/c1-29-18-4-2-3-15(13-18)14-26-12-11-25(10-9-19(26)27)20(28)16-5-7-17(8-6-16)21(22,23)24/h2-8,13H,9-12,14H2,1H3
• InChIKey: VAUJHGSUARXWJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.899769
• LogD (pH = 7.4): 2.8997693
• Log P: 2.8997693
• 摩尔折射率: 102.4099 cm^3
• 极化性: 37.892582 Å^3
• 极化表面积: 49.85 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: 3.28
• LOG S: -3.53
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3