3-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N,N-dimethylbenzamide

• ChemBase编号: 728682
• 分子式: C20H23NO3
• 平均质量: 325.40152
• 单一同位素质量: 325.1677936
• SMILES: C(=O)(c1cc(CC2Cc3c(OC2)cc(cc3)OC)ccc1)N(C)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1cccc(c1)C(=O)N(C)C
• InChI: InChI=1S/C20H23NO3/c1-21(2)20(22)17-6-4-5-14(10-17)9-15-11-16-7-8-18(23-3)12-19(16)24-13-15/h4-8,10,12,15H,9,11,13H2,1-3H3
• InChIKey: NNMJNRCMSRCEJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N,N-dimethylbenzamide
• IUPAC传统名: 3-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N,N-dimethylbenzamide
• 别名: 3-[(7-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: 36.1113 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: 2.79
• LOG S: -3.96
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4