N-methyl-2-[4-(4-methyl-1,4-diazepan-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide

• ChemBase编号: 678779
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: n1(c(=O)cc(cn1)N1CCN(CCC1)C)CC(=O)N(C(c1nocc1)C)C
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)CC(=O)N(C(c1ccon1)C)C
• InChI: InChI=1S/C18H26N6O3/c1-14(16-5-10-27-20-16)22(3)18(26)13-24-17(25)11-15(12-19-24)23-7-4-6-21(2)8-9-23/h5,10-12,14H,4,6-9,13H2,1-3H3
• InChIKey: PPCOCDFCLRPSSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[4-(4-methyl-1,4-diazepan-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-[4-(4-methyl-1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• 别名: N-(1-isoxazol-3-ylethyl)-N-methyl-2-[4-(4-methyl-1,4-diazepan-1-yl)-6-oxopyridazin-1(6H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.557184
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.762732
• LogD (pH = 7.4): -2.113203
• Log P: -0.6329468
• 摩尔折射率: 103.1938 cm^3
• 极化性: 38.103745 Å^3
• 极化表面积: 85.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.94
• LOG S: -2.44
• 极化表面积: 87.71 Å^2
• 可自由旋转的化学键: 5