N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 515521
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(nc2c(o1)cc(C(=O)NCc1nn(c(c1)C)C)cc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c(o1)cc(cc2)C(=O)NCc1nn(c(c1)C)C
• InChI: InChI=1S/C21H20N4O3/c1-13-9-16(24-25(13)2)12-22-20(26)14-7-8-18-19(11-14)28-21(23-18)15-5-4-6-17(10-15)27-3/h4-11H,12H2,1-3H3,(H,22,26)
• InChIKey: FTZXOHKUJQJXDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.262482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6945243
• LogD (pH = 7.4): 2.6946456
• Log P: 2.694647
• 摩尔折射率: 126.4065 cm^3
• 极化性: 41.219254 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.15
• LOG S: -5.93
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 4