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

• ChemBase编号: 692313
• 分子式: C14H20N2OS
• 平均质量: 264.3864
• 单一同位素质量: 264.12963427
• SMILES: C1(=O)N(CCN(Cc2sc(cc2)C)CC1)CC=C
• Canonical SMILES: C=CCN1CCN(CCC1=O)Cc1ccc(s1)C
• InChI: InChI=1S/C14H20N2OS/c1-3-7-16-10-9-15(8-6-14(16)17)11-13-5-4-12(2)18-13/h3-5H,1,6-11H2,2H3
• InChIKey: OTVHIYBDQOFULM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methylthiophen-2-yl)methyl]-4-(prop-2-en-1-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[(5-methylthiophen-2-yl)methyl]-4-(prop-2-en-1-yl)-1,4-diazepan-5-one
• 别名: 4-allyl-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): -0.6465362
• LogD (pH = 7.4): 1.0546308
• Log P: 2.3885152
• 摩尔折射率: 76.1402 cm^3
• 极化性: 29.07548 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.67
• LOG S: -0.83
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4