4-[(3-methoxyphenyl)methyl]-1-{2-[3-(trifluoromethyl)phenyl]acetyl}-1,4-diazepan-5-one

• ChemBase编号: 405417
• 分子式: C22H23F3N2O3
• 平均质量: 420.4248296
• 单一同位素质量: 420.16607727
• SMILES: N1(C(=O)CCN(C(=O)Cc2cc(C(F)(F)F)ccc2)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CCC1=O)C(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H23F3N2O3/c1-30-19-7-3-5-17(13-19)15-27-11-10-26(9-8-20(27)28)21(29)14-16-4-2-6-18(12-16)22(23,24)25/h2-7,12-13H,8-11,14-15H2,1H3
• InChIKey: YUAZSYZSIXVGFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methoxyphenyl)methyl]-1-{2-[3-(trifluoromethyl)phenyl]acetyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-[(3-methoxyphenyl)methyl]-1-{2-[3-(trifluoromethyl)phenyl]acetyl}-1,4-diazepan-5-one
• 别名: 4-(3-methoxybenzyl)-1-{[3-(trifluoromethyl)phenyl]acetyl}-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): 2.8799345
• LogD (pH = 7.4): 2.8799345
• Log P: 2.8799345
• 摩尔折射率: 106.4613 cm^3
• 极化性: 39.916763 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.42
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4