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

• ChemBase编号: 580470
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c12OC(C(=O)N(Cc3ncc[nH]3)C)(CCc1c(c(c(c2C)C)O)C)C
• Canonical SMILES: Cc1c2OC(C)(CCc2c(c(c1C)O)C)C(=O)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C19H25N3O3/c1-11-12(2)17-14(13(3)16(11)23)6-7-19(4,25-17)18(24)22(5)10-15-20-8-9-21-15/h8-9,23H,6-7,10H2,1-5H3,(H,20,21)
• InChIKey: ZWLFWFBQUVXNBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.348644
• LogD (pH = 7.4): 2.9540527
• Log P: 2.979015
• 摩尔折射率: 96.5895 cm^3
• 极化性: 36.68936 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.646207

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.47
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 3