4-ethyl-1-[(3-methylthiophen-2-yl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 651083
• 分子式: C13H20N2OS
• 平均质量: 252.3757
• 单一同位素质量: 252.12963427
• SMILES: C1(=O)N(CCN(Cc2c(ccs2)C)CC1)CC
• Canonical SMILES: CCN1CCN(CCC1=O)Cc1sccc1C
• InChI: InChI=1S/C13H20N2OS/c1-3-15-8-7-14(6-4-13(15)16)10-12-11(2)5-9-17-12/h5,9H,3-4,6-8,10H2,1-2H3
• InChIKey: BJYMVRDTMFBGIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-[(3-methylthiophen-2-yl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-ethyl-1-[(3-methylthiophen-2-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-ethyl-1-[(3-methyl-2-thienyl)methyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.2802197
• LogD (pH = 7.4): 0.3462941
• Log P: 1.8816339
• 摩尔折射率: 71.711 cm^3
• 极化性: 27.474531 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.61
• LOG S: -0.18
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2