2-[(2-methyl-1,3-oxazol-4-yl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 348751
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: n1(c(=O)cc(cn1)N1CCN(CCC1)C)Cc1nc(oc1)C
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)Cc1coc(n1)C
• InChI: InChI=1S/C15H21N5O2/c1-12-17-13(11-22-12)10-20-15(21)8-14(9-16-20)19-5-3-4-18(2)6-7-19/h8-9,11H,3-7,10H2,1-2H3
• InChIKey: UUSBPNSWAJRUTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.7495403
• LogD (pH = 7.4): -2.09995
• Log P: -0.61969316
• 摩尔折射率: 84.7078 cm^3
• 极化性: 31.261295 Å^3
• 极化表面积: 65.18 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: 5
• 质子供体: 0
• Log P: -0.47
• LOG S: -2.32
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 3