6-hydroxy-2,5,7,8-tetramethyl-N-[3-(pyridin-3-yl)propyl]-3,4-dihydro-2H-1-benzopyran-2-carboxamide

• ChemBase编号: 339964
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c12OC(C(=O)NCCCc3cnccc3)(CCc1c(c(c(c2C)C)O)C)C
• Canonical SMILES: Cc1c2OC(C)(CCc2c(c(c1C)O)C)C(=O)NCCCc1cccnc1
• InChI: InChI=1S/C22H28N2O3/c1-14-15(2)20-18(16(3)19(14)25)9-10-22(4,27-20)21(26)24-12-6-8-17-7-5-11-23-13-17/h5,7,11,13,25H,6,8-10,12H2,1-4H3,(H,24,26)
• InChIKey: JOSUZAVGQAVIRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-2,5,7,8-tetramethyl-N-[3-(pyridin-3-yl)propyl]-3,4-dihydro-2H-1-benzopyran-2-carboxamide
• IUPAC传统名: 6-hydroxy-2,5,7,8-tetramethyl-N-[3-(pyridin-3-yl)propyl]-3,4-dihydro-1-benzopyran-2-carboxamide
• 别名: 6-hydroxy-2,5,7,8-tetramethyl-N-(3-pyridin-3-ylpropyl)chromane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.650976
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.2237415
• LogD (pH = 7.4): 4.3146267
• Log P: 4.3162003
• 摩尔折射率: 106.6101 cm^3
• 极化性: 40.806393 Å^3
• 极化表面积: 71.45 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: 4
• 质子供体: 2
• Log P: 3.23
• LOG S: -2.77
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5