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

• ChemBase编号: 600144
• 分子式: C23H27F3N2O2
• 平均质量: 420.4678896
• 单一同位素质量: 420.20246277
• SMILES: N1(C(=O)CCN(C(Cc2cc(C(F)(F)F)ccc2)C)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CCC1=O)C(Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C23H27F3N2O2/c1-17(13-18-5-3-7-20(14-18)23(24,25)26)27-10-9-22(29)28(12-11-27)16-19-6-4-8-21(15-19)30-2/h3-8,14-15,17H,9-13,16H2,1-2H3
• InChIKey: KFLPMHHUZYJGKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methoxyphenyl)methyl]-1-{1-[3-(trifluoromethyl)phenyl]propan-2-yl}-1,4-diazepan-5-one
• IUPAC传统名: 4-[(3-methoxyphenyl)methyl]-1-{1-[3-(trifluoromethyl)phenyl]propan-2-yl}-1,4-diazepan-5-one
• 别名: 4-(3-methoxybenzyl)-1-{1-methyl-2-[3-(trifluoromethyl)phenyl]ethyl}-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): 1.7262797
• LogD (pH = 7.4): 3.4957697
• Log P: 4.2484097
• 摩尔折射率: 111.2546 cm^3
• 极化性: 41.910427 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.83
• LOG S: -2.95
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5