4-oxo-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4H-chromene-2-carboxamide

• ChemBase编号: 381427
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C(c1cc(=O)c2c(o1)cccc2)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H18N4O3/c23-15-9-17(25-16-5-2-1-4-14(15)16)18(24)20-10-12-8-13-11-19-6-3-7-22(13)21-12/h1-2,4-5,8-9,19H,3,6-7,10-11H2,(H,20,24)
• InChIKey: MRNMFMUFFDATRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4H-chromene-2-carboxamide
• IUPAC传统名: 4-oxo-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}chromene-2-carboxamide
• 别名: 4-oxo-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-4H-chromene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.5629015
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5711257
• LogD (pH = 7.4): -0.9426275
• Log P: 0.31443033
• 摩尔折射率: 104.328 cm^3
• 极化性: 35.001015 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.5
• 极化表面积: 89.16 Å^2
• 可自由旋转的化学键: 3