1-{2-oxo-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 696521
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: n1(CC(=O)N2CCN(Cc3sccc3)CCC2)[nH]c(=O)ccc1=O
• Canonical SMILES: O=c1ccc(=O)n([nH]1)CC(=O)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C16H20N4O3S/c21-14-4-5-15(22)20(17-14)12-16(23)19-7-2-6-18(8-9-19)11-13-3-1-10-24-13/h1,3-5,10H,2,6-9,11-12H2,(H,17,21)
• InChIKey: ZHBWYDXSRMVWKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 1-{2-oxo-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethyl}-2H-pyridazine-3,6-dione
• 别名: 1-{2-oxo-2-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]ethyl}-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.499118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.753828
• LogD (pH = 7.4): -0.99547905
• Log P: -0.3274579
• 摩尔折射率: 91.6663 cm^3
• 极化性: 34.60856 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.0
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 4