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

• ChemBase编号: 393760
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: C(=O)(Nc1nnc(cc1)C)c1cc(CN(Cc2oncc2)C)ccc1
• Canonical SMILES: CN(Cc1ccno1)Cc1cccc(c1)C(=O)Nc1ccc(nn1)C
• InChI: InChI=1S/C18H19N5O2/c1-13-6-7-17(22-21-13)20-18(24)15-5-3-4-14(10-15)11-23(2)12-16-8-9-19-25-16/h3-10H,11-12H2,1-2H3,(H,20,22,24)
• InChIKey: BWPGAXVCOUBYAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.146353
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13278401
• LogD (pH = 7.4): 1.4252722
• Log P: 1.5439323
• 摩尔折射率: 98.6777 cm^3
• 极化性: 35.550266 Å^3
• 极化表面积: 84.15 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: 6
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.24
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6