N-[(2,4-dimethoxy-3-methylphenyl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase编号: 342576
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: c1(c(c(CNC2Cc3c(OC2)cccc3)ccc1OC)OC)C
• Canonical SMILES: COc1c(CNC2COc3c(C2)cccc3)ccc(c1C)OC
• InChI: InChI=1S/C19H23NO3/c1-13-17(21-2)9-8-15(19(13)22-3)11-20-16-10-14-6-4-5-7-18(14)23-12-16/h4-9,16,20H,10-12H2,1-3H3
• InChIKey: BWGFLJXQTLMTSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxy-3-methylphenyl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC传统名: N-[(2,4-dimethoxy-3-methylphenyl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• 别名: 3,4-dihydro-2H-chromen-3-yl(2,4-dimethoxy-3-methylbenzyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.57011545
• LogD (pH = 7.4): 2.1861694
• Log P: 3.4733787
• 摩尔折射率: 90.8056 cm^3
• 极化性: 35.486034 Å^3
• 极化表面积: 39.72 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: 3.98
• LOG S: -3.4
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 3