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

• ChemBase编号: 402808
• 分子式: C19H21FN6O2
• 平均质量: 384.4074432
• 单一同位素质量: 384.17100216
• SMILES: n1(c(=O)cc(cn1)N1CCN(CCC1)C)Cc1oc(nn1)c1cc(F)ccc1
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)Cc1nnc(o1)c1cccc(c1)F
• InChI: InChI=1S/C19H21FN6O2/c1-24-6-3-7-25(9-8-24)16-11-18(27)26(21-12-16)13-17-22-23-19(28-17)14-4-2-5-15(20)10-14/h2,4-5,10-12H,3,6-9,13H2,1H3
• InChIKey: CSCVIFVJPROEGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.6738281
• LogD (pH = 7.4): -1.0242989
• Log P: 0.4559572
• 摩尔折射率: 115.6505 cm^3
• 极化性: 38.58408 Å^3
• 极化表面积: 78.07 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: 0
• Log P: 0.55
• LOG S: -2.47
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4