N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase编号: 775831
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(noc2c1CCCC2)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(C(=O)c1noc2c1CCCC2)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C19H20N4O2/c1-22(19(24)18-16-5-2-3-6-17(16)25-21-18)13-14-7-9-15(10-8-14)23-12-4-11-20-23/h4,7-12H,2-3,5-6,13H2,1H3
• InChIKey: PSHMKFFGURYUHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• 别名: N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -3.07
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 1.66

JChem

• 摩尔折射率: 96.4878 cm^3
• 极化性: 35.986687 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0482163
• LogD (pH = 7.4): 3.0482728
• Log P: 3.0482736