N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 668283
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: n1n(c(cc1CNC(=O)c1cc2nc(oc2cc1)CCc1ccccc1)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCc1ccccc1)NCc1nn(c(c1)C)C
• InChI: InChI=1S/C22H22N4O2/c1-15-12-18(25-26(15)2)14-23-22(27)17-9-10-20-19(13-17)24-21(28-20)11-8-16-6-4-3-5-7-16/h3-7,9-10,12-13H,8,11,14H2,1-2H3,(H,23,27)
• InChIKey: BTZYAOJWSRIOCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.3074
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.229398
• LogD (pH = 7.4): 3.2295198
• Log P: 3.2295213
• 摩尔折射率: 118.6053 cm^3
• 极化性: 41.547062 Å^3
• 极化表面积: 72.95 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: 5
• 质子供体: 1
• Log P: 3.26
• LOG S: -6.53
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6