N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(2-methoxyethoxy)acetamide

• ChemBase编号: 518756
• 分子式: C16H23NO5
• 平均质量: 309.35752
• 单一同位素质量: 309.15762284
• SMILES: O1c2c(CC(C1)CNC(=O)COCCOC)cccc2OC
• Canonical SMILES: COCCOCC(=O)NCC1COc2c(C1)cccc2OC
• InChI: InChI=1S/C16H23NO5/c1-19-6-7-21-11-15(18)17-9-12-8-13-4-3-5-14(20-2)16(13)22-10-12/h3-5,12H,6-11H2,1-2H3,(H,17,18)
• InChIKey: GKYLMAMJEGWKAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(2-methoxyethoxy)acetamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(2-methoxyethoxy)acetamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-(2-methoxyethoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.951687
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.60307914
• LogD (pH = 7.4): 0.60307914
• Log P: 0.60307914
• 摩尔折射率: 81.7947 cm^3
• 极化性: 31.998308 Å^3
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.23
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 8