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

• ChemBase编号: 603593
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: O1c2c(CC(Cc3cc(C(=O)NC)ccc3OC)C1)cccc2OC
• Canonical SMILES: COc1ccc(cc1CC1COc2c(C1)cccc2OC)C(=O)NC
• InChI: InChI=1S/C20H23NO4/c1-21-20(22)15-7-8-17(23-2)16(11-15)10-13-9-14-5-4-6-18(24-3)19(14)25-12-13/h4-8,11,13H,9-10,12H2,1-3H3,(H,21,22)
• InChIKey: IBWXGPYEDDCMTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.053336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0023506
• LogD (pH = 7.4): 3.002351
• Log P: 3.002351
• 摩尔折射率: 96.5009 cm^3
• 极化性: 36.794415 Å^3
• 极化表面积: 56.79 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: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.6
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 5