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

• ChemBase编号: 835317
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: n1(c(=O)cc(cn1)N1CCN(CCC1)C)Cc1nnc(o1)C
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)Cc1nnc(o1)C
• InChI: InChI=1S/C14H20N6O2/c1-11-16-17-13(22-11)10-20-14(21)8-12(9-15-20)19-5-3-4-18(2)6-7-19/h8-9H,3-7,10H2,1-2H3
• InChIKey: JNJKFEVYARQALM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.7182355
• LogD (pH = 7.4): -3.0687063
• Log P: -1.5884502
• 摩尔折射率: 84.7732 cm^3
• 极化性: 30.425335 Å^3
• 极化表面积: 78.07 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: 6
• 质子供体: 0
• Log P: -0.5
• LOG S: -2.3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 3