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

• ChemBase编号: 368478
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: n12nc(cc1CNCCC2)CCC(=O)Nc1cc2C(=O)CC(Oc2cc1)(CC)C
• Canonical SMILES: CCC1(C)CC(=O)c2c(O1)ccc(c2)NC(=O)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C22H28N4O3/c1-3-22(2)13-19(27)18-12-15(5-7-20(18)29-22)24-21(28)8-6-16-11-17-14-23-9-4-10-26(17)25-16/h5,7,11-12,23H,3-4,6,8-10,13-14H2,1-2H3,(H,24,28)
• InChIKey: CXQZHNBJYKBNCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethyl-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-(2-ethyl-2-methyl-4-oxo-3H-1-benzopyran-6-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-(2-ethyl-2-methyl-4-oxo-3,4-dihydro-2H-chromen-6-yl)-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: 14.226373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1794184
• LogD (pH = 7.4): 0.44200763
• Log P: 1.7164176
• 摩尔折射率: 123.3327 cm^3
• 极化性: 42.587086 Å^3
• 极化表面积: 85.25 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: 2.76
• LOG S: -4.45
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5