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

• ChemBase编号: 460564
• 分子式: C20H23NO3
• 平均质量: 325.40152
• 单一同位素质量: 325.1677936
• SMILES: C(=O)(c1c(CC2Cc3c(OC2)c(OC)ccc3)cccc1)N(C)C
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1ccccc1C(=O)N(C)C
• InChI: InChI=1S/C20H23NO3/c1-21(2)20(22)17-9-5-4-7-15(17)11-14-12-16-8-6-10-18(23-3)19(16)24-13-14/h4-10,14H,11-13H2,1-3H3
• InChIKey: XEZZWKPCXUMLAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3836982
• LogD (pH = 7.4): 3.3836982
• Log P: 3.3836985
• 摩尔折射率: 94.9344 cm^3
• 极化性: 36.114437 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.98
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4