N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

• ChemBase编号: 765371
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)NCc1nc2c(o1)ccc(c2)C(C)(C)C
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)NCc1nc2c(o1)ccc(c2)C(C)(C)C
• InChI: InChI=1S/C20H24N2O4/c1-19(2,3)12-6-7-15-14(8-12)22-17(25-15)11-21-18(24)16-9-13(23)10-20(4,5)26-16/h6-9H,10-11H2,1-5H3,(H,21,24)
• InChIKey: WDACKHIBARKAPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-6,6-dimethyl-4-oxo-5H-pyran-2-carboxamide
• 别名: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.527526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6244223
• LogD (pH = 7.4): 2.6244204
• Log P: 2.6244233
• 摩尔折射率: 98.0635 cm^3
• 极化性: 38.68634 Å^3
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.42
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 4