5-(4-methyl-1,4-diazepan-1-yl)-2-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 795048
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: n1c(noc1C1OCCC1)Cn1c(=O)cc(cn1)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)Cc1noc(n1)C1CCCO1
• InChI: InChI=1S/C17H24N6O3/c1-21-5-3-6-22(8-7-21)13-10-16(24)23(18-11-13)12-15-19-17(26-20-15)14-4-2-9-25-14/h10-11,14H,2-9,12H2,1H3
• InChIKey: VPSNPKGPBWYTPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methyl-1,4-diazepan-1-yl)-2-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-methyl-1,4-diazepan-1-yl)-2-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridazin-3-one
• 别名: 5-(4-methyl-1,4-diazepan-1-yl)-2-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.9537654
• LogD (pH = 7.4): -1.2512425
• Log P: 0.23011811
• 摩尔折射率: 98.3871 cm^3
• 极化性: 36.00604 Å^3
• 极化表面积: 87.3 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: 7
• 质子供体: 0
• Log P: -0.82
• LOG S: -2.44
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 4