N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyridazine-4-carboxamide

• ChemBase编号: 790055
• 分子式: C16H14N4O2
• 平均质量: 294.30796
• 单一同位素质量: 294.11167571
• SMILES: C(=O)(N(Cc1noc(c1)c1ccccc1)C)c1cnncc1
• Canonical SMILES: O=C(c1ccnnc1)N(Cc1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C16H14N4O2/c1-20(16(21)13-7-8-17-18-10-13)11-14-9-15(22-19-14)12-5-3-2-4-6-12/h2-10H,11H2,1H3
• InChIKey: XPVRSRJIYZZTFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyridazine-4-carboxamide
• IUPAC传统名: N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyridazine-4-carboxamide
• 别名: N-methyl-N-[(5-phenylisoxazol-3-yl)methyl]pyridazine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.81150573
• LogD (pH = 7.4): 0.81151265
• Log P: 0.81151277
• 摩尔折射率: 83.1823 cm^3
• 极化性: 31.588396 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.5
• LOG S: -2.23
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4