2-{2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 329145
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C18H28N4O4/c1-14-9-16(23)22(19-15(14)2)10-17(24)21-7-8-26-13-18(25,12-21)11-20-5-3-4-6-20/h9,25H,3-8,10-13H2,1-2H3
• InChIKey: GCRXORKZGPLZOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-5,6-dimethylpyridazin-3-one
• 别名: 2-{2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-5,6-dimethylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 13.262344
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.303098
• LogD (pH = 7.4): -2.753485
• Log P: -1.0599029
• 摩尔折射率: 97.8781 cm^3
• 极化性: 37.49463 Å^3
• 极化表面积: 85.68 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: 6
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.94
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4