6-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 374470
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C16H24N4O4/c1-18-14(21)5-4-13(17-18)15(22)20-8-9-24-12-16(23,11-20)10-19-6-2-3-7-19/h4-5,23H,2-3,6-12H2,1H3
• InChIKey: UJDXLGOMBKSLQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-2-methylpyridazin-3-one
• 别名: 6-{[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 13.263929
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.2303066
• LogD (pH = 7.4): -2.696557
• Log P: -0.97384256
• 摩尔折射率: 89.2313 cm^3
• 极化性: 33.832943 Å^3
• 极化表面积: 85.68 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: 6
• 质子供体: 1
• Log P: -1.66
• LOG S: -1.25
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3