7-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-diazepane-2,4-dione

• ChemBase编号: 517648
• 分子式: C13H15N3O3S
• 平均质量: 293.3415
• 单一同位素质量: 293.08341236
• SMILES: N1(C(=O)C2NC(=O)NC(=O)CC2)Cc2c(scc2)CC1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C13H15N3O3S/c17-11-2-1-9(14-13(19)15-11)12(18)16-5-3-10-8(7-16)4-6-20-10/h4,6,9H,1-3,5,7H2,(H2,14,15,17,19)
• InChIKey: NBOWGEJLYFQSFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-diazepane-2,4-dione
• IUPAC传统名: 7-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-diazepane-2,4-dione
• 别名: 7-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylcarbonyl)-1,3-diazepane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.463391
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.08304512
• LogD (pH = 7.4): 0.08300848
• Log P: 0.08304559
• 摩尔折射率: 72.8685 cm^3
• 极化性: 27.846876 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.55
• LOG S: -1.81
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 1