5-[2-(2-aminoethyl)morpholin-4-yl]-2-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 789382
• 分子式: C16H24N6O3
• 平均质量: 348.40016
• 单一同位素质量: 348.19098866
• SMILES: n1c(noc1C(C)C)Cn1c(=O)cc(N2CC(OCC2)CCN)cn1
• Canonical SMILES: NCCC1OCCN(C1)c1cnn(c(=O)c1)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C16H24N6O3/c1-11(2)16-19-14(20-25-16)10-22-15(23)7-12(8-18-22)21-5-6-24-13(9-21)3-4-17/h7-8,11,13H,3-6,9-10,17H2,1-2H3
• InChIKey: BRYPMORMMJVRDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-aminoethyl)morpholin-4-yl]-2-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[2-(2-aminoethyl)morpholin-4-yl]-2-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]pyridazin-3-one
• 别名: 5-[2-(2-aminoethyl)-4-morpholinyl]-2-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.9590714
• LogD (pH = 7.4): -2.3680184
• Log P: 0.23732206
• 摩尔折射率: 94.4932 cm^3
• 极化性: 34.817196 Å^3
• 极化表面积: 110.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.96
• 极化表面积: 112.3 Å^2
• 可自由旋转的化学键: 6