2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide

• ChemBase编号: 521788
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(oc(c1CC(=O)NCc1nn2c(c1)CNCCC2)C)c1ccccc1
• Canonical SMILES: O=C(Cc1nc(oc1C)c1ccccc1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H23N5O2/c1-14-18(23-20(27-14)15-6-3-2-4-7-15)11-19(26)22-12-16-10-17-13-21-8-5-9-25(17)24-16/h2-4,6-7,10,21H,5,8-9,11-13H2,1H3,(H,22,26)
• InChIKey: PSRDZBQQLYWPDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• IUPAC传统名: 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• 别名: 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.779806
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7051845
• LogD (pH = 7.4): -0.076684125
• Log P: 1.1803906
• 摩尔折射率: 123.6889 cm^3
• 极化性: 39.559113 Å^3
• 极化表面积: 84.98 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: 5
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.24
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 5