N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N,2,2-trimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

• ChemBase编号: 458801
• 分子式: C18H21NO5
• 平均质量: 331.36304
• 单一同位素质量: 331.14197278
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N(CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C18H21NO5/c1-18(2)9-12(20)8-16(24-18)17(21)19(3)10-13-11-22-14-6-4-5-7-15(14)23-13/h4-8,13H,9-11H2,1-3H3
• InChIKey: YVCJTCGMPQEDIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N,2,2-trimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N,6,6-trimethyl-4-oxo-5H-pyran-2-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N,2,2-trimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

理论计算性质

JChem

• Acid pKa: 18.377651
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5334039
• LogD (pH = 7.4): 1.5334044
• Log P: 1.5334044
• 摩尔折射率: 88.4062 cm^3
• 极化性: 34.090996 Å^3
• 极化表面积: 65.07 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: 0
• Log P: 1.17
• LOG S: -2.62
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 3