2-[2-(2-methyl-1,4-oxazepan-4-yl)-2-oxoethyl]-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 342815
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N1CC(OCCC1)C
• Canonical SMILES: CC1OCCCN(C1)C(=O)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C16H24N4O3/c1-13-11-19(7-4-8-23-13)16(22)12-20-15(21)9-14(10-17-20)18-5-2-3-6-18/h9-10,13H,2-8,11-12H2,1H3
• InChIKey: MKHOJIOTGQPJQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methyl-1,4-oxazepan-4-yl)-2-oxoethyl]-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[2-(2-methyl-1,4-oxazepan-4-yl)-2-oxoethyl]-5-(pyrrolidin-1-yl)pyridazin-3-one
• 别名: 2-[2-(2-methyl-1,4-oxazepan-4-yl)-2-oxoethyl]-5-pyrrolidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.590203
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.61544925
• LogD (pH = 7.4): -0.615449
• Log P: -0.615449
• 摩尔折射率: 88.1517 cm^3
• 极化性: 32.79774 Å^3
• 极化表面积: 65.45 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: 0.03
• LOG S: -2.87
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3