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

• ChemBase编号: 653830
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: O1c2c(CC(C1)Cc1ccc(CC(=O)N(C)C)cc1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1ccc(cc1)CC(=O)N(C)C
• InChI: InChI=1S/C21H25NO3/c1-22(2)20(23)13-16-9-7-15(8-10-16)11-17-12-18-5-4-6-19(24-3)21(18)25-14-17/h4-10,17H,11-14H2,1-3H3
• InChIKey: WEQCQHOVRNMMCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3638637
• LogD (pH = 7.4): 3.3638637
• Log P: 3.3638637
• 摩尔折射率: 98.9858 cm^3
• 极化性: 38.173565 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.54
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5