2-{2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]phenoxy}-N-methylacetamide

• ChemBase编号: 577350
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: O1c2c(CC(Cc3c(OCC(=O)NC)cccc3)C1)cccc2OC
• Canonical SMILES: CNC(=O)COc1ccccc1CC1COc2c(C1)cccc2OC
• InChI: InChI=1S/C20H23NO4/c1-21-19(22)13-24-17-8-4-3-6-15(17)10-14-11-16-7-5-9-18(23-2)20(16)25-12-14/h3-9,14H,10-13H2,1-2H3,(H,21,22)
• InChIKey: RZJCPAGZIOHRNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.091111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8227515
• LogD (pH = 7.4): 2.8227515
• Log P: 2.8227515
• 摩尔折射率: 95.3293 cm^3
• 极化性: 37.01217 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.59
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 6