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

• ChemBase编号: 503373
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(Cn2c(=O)cc(cn2)N2CCN(CCC2)C)c(onc1C)C
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)Cc1c(C)noc1C
• InChI: InChI=1S/C16H23N5O2/c1-12-15(13(2)23-18-12)11-21-16(22)9-14(10-17-21)20-6-4-5-19(3)7-8-20/h9-10H,4-8,11H2,1-3H3
• InChIKey: CJXDXBDMVYRYIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.200471
• LogD (pH = 7.4): -1.5509009
• Log P: -0.07064426
• 摩尔折射率: 91.2631 cm^3
• 极化性: 33.020267 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: -0.06
• LOG S: -2.77
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 3