N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

• ChemBase编号: 759670
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: n1[nH]c2c(c1CNC(=O)c1cc3c(NC(=O)CO3)cc1)CCC2
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)C(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H16N4O3/c21-15-8-23-14-6-9(4-5-12(14)18-15)16(22)17-7-13-10-2-1-3-11(10)19-20-13/h4-6H,1-3,7-8H2,(H,17,22)(H,18,21)(H,19,20)
• InChIKey: JOPCKSFXVGBOEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-oxo-2,4-dihydro-1,4-benzoxazine-7-carboxamide
• 别名: 3-oxo-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 11.365859
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7107253
• LogD (pH = 7.4): 0.7107924
• Log P: 0.7108385
• 摩尔折射率: 85.4907 cm^3
• 极化性: 30.931862 Å^3
• 极化表面积: 96.11 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: 4
• 质子供体: 3
• Log P: 0.59
• LOG S: -1.98
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 3