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

• ChemBase编号: 450759
• 分子式: C13H20N2OS
• 平均质量: 252.3757
• 单一同位素质量: 252.12963427
• SMILES: C1(=O)N(CCN(Cc2sc(cc2)C)CC1)CC
• Canonical SMILES: CCN1CCN(CCC1=O)Cc1ccc(s1)C
• InChI: InChI=1S/C13H20N2OS/c1-3-15-9-8-14(7-6-13(15)16)10-12-5-4-11(2)17-12/h4-5H,3,6-10H2,1-2H3
• InChIKey: YJMGVRHCWAHTQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-[(5-methylthiophen-2-yl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-ethyl-1-[(5-methylthiophen-2-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-ethyl-1-[(5-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): -1.0358678
• LogD (pH = 7.4): 0.6585283
• Log P: 2.0140734
• 摩尔折射率: 71.7261 cm^3
• 极化性: 27.478027 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: 2.66
• LOG S: -0.58
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2