N-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide

• ChemBase编号: 409355
• 分子式: C16H16ClN5O4
• 平均质量: 377.78234
• 单一同位素质量: 377.0890817
• SMILES: c12c(CN(C(=O)Nc3cc4c(OCC(=O)N4)c(c3)Cl)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)Nc1cc(Cl)c2c(c1)NC(=O)CO2
• InChI: InChI=1S/C16H16ClN5O4/c17-11-3-10(4-12-15(11)26-8-14(24)20-12)19-16(25)21-6-9-5-18-22(1-2-23)13(9)7-21/h3-5,23H,1-2,6-8H2,(H,19,25)(H,20,24)
• InChIKey: IAWIPJFFDLFSOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide
• IUPAC传统名: N-(8-chloro-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)-1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide
• 别名: N-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 11.355704
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.15641637
• LogD (pH = 7.4): -0.15641117
• Log P: -0.15636483
• 摩尔折射率: 107.2034 cm^3
• 极化性: 34.98773 Å^3
• 极化表面积: 108.72 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: 3
• Log P: -0.24
• LOG S: -3.06
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 3