N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-methyl-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 765853
• 分子式: C17H17NO5
• 平均质量: 315.32058
• 单一同位素质量: 315.11067265
• SMILES: c1(cc(=O)cc(o1)C)C(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C17H17NO5/c1-11-8-12(19)9-16(22-11)17(20)18-7-6-13-10-21-14-4-2-3-5-15(14)23-13/h2-5,8-9,13H,6-7,10H2,1H3,(H,18,20)
• InChIKey: CHONOGYDYRWEIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-methyl-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-methyl-4-oxopyran-2-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-methyl-4-oxo-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.453365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2721922
• LogD (pH = 7.4): 1.2721924
• Log P: 1.2721925
• 摩尔折射率: 85.3608 cm^3
• 极化性: 32.010857 Å^3
• 极化表面积: 73.86 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: 0.99
• LOG S: -2.35
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 4