2-{4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]phenyl}-N-methylacetamide

• ChemBase编号: 558008
• 分子式: C20H23NO3
• 平均质量: 325.40152
• 单一同位素质量: 325.1677936
• SMILES: c12OCC(Cc1ccc(c2)OC)Cc1ccc(CC(=O)NC)cc1
• Canonical SMILES: CNC(=O)Cc1ccc(cc1)CC1COc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C20H23NO3/c1-21-20(22)11-15-5-3-14(4-6-15)9-16-10-17-7-8-18(23-2)12-19(17)24-13-16/h3-8,12,16H,9-11,13H2,1-2H3,(H,21,22)
• InChIKey: XKQBLVLKROYGOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]phenyl}-N-methylacetamide
• IUPAC传统名: 2-{4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]phenyl}-N-methylacetamide
• 别名: 2-{4-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.924709
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1401877
• LogD (pH = 7.4): 3.1401877
• Log P: 3.1401877
• 摩尔折射率: 94.0891 cm^3
• 极化性: 36.32859 Å^3
• 极化表面积: 47.56 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: 1
• Log P: 2.9
• LOG S: -4.05
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5