1-(furan-3-carbonyl)-4-(3-methoxy-5-methylthiophene-2-carbonyl)-1,4-diazepane

• ChemBase编号: 502722
• 分子式: C17H20N2O4S
• 平均质量: 348.4167
• 单一同位素质量: 348.11437813
• SMILES: c1(C(=O)N2CCN(C(=O)c3cocc3)CCC2)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)N1CCCN(CC1)C(=O)c1cocc1)C
• InChI: InChI=1S/C17H20N2O4S/c1-12-10-14(22-2)15(24-12)17(21)19-6-3-5-18(7-8-19)16(20)13-4-9-23-11-13/h4,9-11H,3,5-8H2,1-2H3
• InChIKey: UMWFLPANMYDYFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-carbonyl)-4-(3-methoxy-5-methylthiophene-2-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-(furan-3-carbonyl)-4-(3-methoxy-5-methylthiophene-2-carbonyl)-1,4-diazepane
• 别名: 1-(3-furoyl)-4-[(3-methoxy-5-methyl-2-thienyl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8007027
• LogD (pH = 7.4): 1.8007028
• Log P: 1.8007028
• 摩尔折射率: 91.7098 cm^3
• 极化性: 33.986435 Å^3
• 极化表面积: 62.99 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: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.17
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 3