4-propyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 405358
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: c1(C(=O)N2CCC(=O)N(CC2)CCC)c2c(sc1)CCCC2
• Canonical SMILES: CCCN1CCN(CCC1=O)C(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C17H24N2O2S/c1-2-8-18-10-11-19(9-7-16(18)20)17(21)14-12-22-15-6-4-3-5-13(14)15/h12H,2-11H2,1H3
• InChIKey: ODHSZPDJDQLGML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-propyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-propyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4-diazepan-5-one
• 别名: 4-propyl-1-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-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): 2.6995847
• LogD (pH = 7.4): 2.6995847
• Log P: 2.6995847
• 摩尔折射率: 89.1591 cm^3
• 极化性: 33.534336 Å^3
• 极化表面积: 40.62 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: 3.27
• LOG S: -2.68
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1