6-hydroxy-2,5,7,8-tetramethyl-N-(pyrimidin-4-ylmethyl)-3,4-dihydro-2H-1-benzopyran-2-carboxamide

• ChemBase编号: 711990
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c12OC(C(=O)NCc3ncncc3)(CCc1c(c(c(c2C)C)O)C)C
• Canonical SMILES: Cc1c2OC(C)(CCc2c(c(c1C)O)C)C(=O)NCc1ccncn1
• InChI: InChI=1S/C19H23N3O3/c1-11-12(2)17-15(13(3)16(11)23)5-7-19(4,25-17)18(24)21-9-14-6-8-20-10-22-14/h6,8,10,23H,5,7,9H2,1-4H3,(H,21,24)
• InChIKey: CDNGCVADEPZMPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-2,5,7,8-tetramethyl-N-(pyrimidin-4-ylmethyl)-3,4-dihydro-2H-1-benzopyran-2-carboxamide
• IUPAC传统名: 6-hydroxy-2,5,7,8-tetramethyl-N-(pyrimidin-4-ylmethyl)-3,4-dihydro-1-benzopyran-2-carboxamide
• 别名: 6-hydroxy-2,5,7,8-tetramethyl-N-(pyrimidin-4-ylmethyl)chromane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.647618
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.958578
• LogD (pH = 7.4): 2.9583597
• Log P: 2.958604
• 摩尔折射率: 95.5531 cm^3
• 极化性: 36.24368 Å^3
• 极化表面积: 84.34 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: 1.38
• LOG S: -2.29
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 3