N-[(2,5-dimethoxyphenyl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase编号: 734344
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: O1c2c(CC(NCc3c(ccc(c3)OC)OC)C1)cccc2OC
• Canonical SMILES: COc1ccc(c(c1)CNC1COc2c(C1)cccc2OC)OC
• InChI: InChI=1S/C19H23NO4/c1-21-16-7-8-17(22-2)14(10-16)11-20-15-9-13-5-4-6-18(23-3)19(13)24-12-15/h4-8,10,15,20H,9,11-12H2,1-3H3
• InChIKey: UMYQFVIJKAYDSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-dimethoxyphenyl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC传统名: N-[(2,5-dimethoxyphenyl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine
• 别名: (2,5-dimethoxybenzyl)(8-methoxy-3,4-dihydro-2H-chromen-3-yl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.018423587
• LogD (pH = 7.4): 1.647349
• Log P: 2.8022861
• 摩尔折射率: 92.2276 cm^3
• 极化性: 36.23395 Å^3
• 极化表面积: 48.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.57
• LOG S: -2.71
• 极化表面积: 48.95 Å^2
• 可自由旋转的化学键: 3