5-{methyl[1-(thiophen-2-yl)ethyl]amino}-1-{[3-(trifluoromethyl)phenyl]methyl}azepan-2-one

• ChemBase编号: 563462
• 分子式: C21H25F3N2OS
• 平均质量: 410.4962096
• 单一同位素质量: 410.16396909
• SMILES: N1(C(=O)CCC(N(C(c2sccc2)C)C)CC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CN(C(c1cccs1)C)C1CCN(C(=O)CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H25F3N2OS/c1-15(19-7-4-12-28-19)25(2)18-8-9-20(27)26(11-10-18)14-16-5-3-6-17(13-16)21(22,23)24/h3-7,12-13,15,18H,8-11,14H2,1-2H3
• InChIKey: VPBPXMIDKUIWOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{methyl[1-(thiophen-2-yl)ethyl]amino}-1-{[3-(trifluoromethyl)phenyl]methyl}azepan-2-one
• IUPAC传统名: 5-{methyl[1-(thiophen-2-yl)ethyl]amino}-1-{[3-(trifluoromethyl)phenyl]methyl}azepan-2-one
• 别名: 5-{methyl[1-(2-thienyl)ethyl]amino}-1-[3-(trifluoromethyl)benzyl]-2-azepanone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0054067
• LogD (pH = 7.4): 2.0965972
• Log P: 4.438689
• 摩尔折射率: 106.2169 cm^3
• 极化性: 39.998016 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.65
• LOG S: -3.99
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5