1-[(2,4-difluorophenyl)methyl]-5-{methyl[1-(thiophen-2-yl)ethyl]amino}azepan-2-one

• ChemBase编号: 314226
• 分子式: C20H24F2N2OS
• 平均质量: 378.4791664
• 单一同位素质量: 378.15774084
• SMILES: N1(C(=O)CCC(N(C(c2sccc2)C)C)CC1)Cc1c(cc(cc1)F)F
• Canonical SMILES: CN(C(c1cccs1)C)C1CCN(C(=O)CC1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C20H24F2N2OS/c1-14(19-4-3-11-26-19)23(2)17-7-8-20(25)24(10-9-17)13-15-5-6-16(21)12-18(15)22/h3-6,11-12,14,17H,7-10,13H2,1-2H3
• InChIKey: SIHBRGYFUBUCOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4-difluorophenyl)methyl]-5-{methyl[1-(thiophen-2-yl)ethyl]amino}azepan-2-one
• IUPAC传统名: 1-[(2,4-difluorophenyl)methyl]-5-{methyl[1-(thiophen-2-yl)ethyl]amino}azepan-2-one
• 别名: 1-(2,4-difluorobenzyl)-5-{methyl[1-(2-thienyl)ethyl]amino}-2-azepanone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.41296217
• LogD (pH = 7.4): 1.5041525
• Log P: 3.8462446
• 摩尔折射率: 100.676 cm^3
• 极化性: 38.342747 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.16
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5