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

• ChemBase编号: 724546
• 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)Cc1noc(c1)C
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)Cc1noc(c1)C
• InChI: InChI=1S/C15H21N5O2/c1-12-8-13(17-22-12)11-20-15(21)9-14(10-16-20)19-5-3-4-18(2)6-7-19/h8-10H,3-7,11H2,1-2H3
• InChIKey: RUUUKBYZLFCEHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.2503293
• LogD (pH = 7.4): -1.6007987
• Log P: -0.12054254
• 摩尔折射率: 86.1494 cm^3
• 极化性: 31.264387 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: -0.23
• LOG S: -2.52
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 3