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

• ChemBase编号: 795435
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCc1nc(oc1)c1ccccc1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCCC2)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c26-19(8-7-16-11-18-13-21-9-4-10-25(18)24-16)22-12-17-14-27-20(23-17)15-5-2-1-3-6-15/h1-3,5-6,11,14,21H,4,7-10,12-13H2,(H,22,26)
• InChIKey: AWYJNSFJZSMDKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.086717
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9823734
• LogD (pH = 7.4): -0.36094648
• Log P: 0.91346365
• 摩尔折射率: 123.0884 cm^3
• 极化性: 39.637486 Å^3
• 极化表面积: 84.98 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: 2
• Log P: 0.49
• LOG S: -2.28
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 6