3-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-N-(6-methylpyridazin-3-yl)benzamide

• ChemBase编号: 617971
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1c(noc1C)CN(Cc1cc(C(=O)Nc2nnc(cc2)C)ccc1)C
• Canonical SMILES: CN(Cc1noc(n1)C)Cc1cccc(c1)C(=O)Nc1ccc(nn1)C
• InChI: InChI=1S/C18H20N6O2/c1-12-7-8-16(22-21-12)20-18(25)15-6-4-5-14(9-15)10-24(3)11-17-19-13(2)26-23-17/h4-9H,10-11H2,1-3H3,(H,20,22,25)
• InChIKey: IRTIKKBTTFKFQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-N-(6-methylpyridazin-3-yl)benzamide
• IUPAC传统名: 3-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-N-(6-methylpyridazin-3-yl)benzamide
• 别名: 3-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-N-(6-methylpyridazin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.146349
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4859457
• LogD (pH = 7.4): 1.6448488
• Log P: 1.6473024
• 摩尔折射率: 101.9257 cm^3
• 极化性: 36.455776 Å^3
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.47
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 6