4-{[(3,4-dihydro-2H-1-benzopyran-3-yl)amino]methyl}-2,6-dimethoxyphenol

• ChemBase编号: 527718
• 分子式: C18H21NO4
• 平均质量: 315.36364
• 单一同位素质量: 315.14705816
• SMILES: c1(c(cc(cc1OC)CNC1Cc2c(OC1)cccc2)OC)O
• Canonical SMILES: COc1cc(CNC2COc3c(C2)cccc3)cc(c1O)OC
• InChI: InChI=1S/C18H21NO4/c1-21-16-7-12(8-17(22-2)18(16)20)10-19-14-9-13-5-3-4-6-15(13)23-11-14/h3-8,14,19-20H,9-11H2,1-2H3
• InChIKey: SJSVEVCHRSBVOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3,4-dihydro-2H-1-benzopyran-3-yl)amino]methyl}-2,6-dimethoxyphenol
• IUPAC传统名: 4-[(3,4-dihydro-2H-1-benzopyran-3-ylamino)methyl]-2,6-dimethoxyphenol
• 别名: 4-[(3,4-dihydro-2H-chromen-3-ylamino)methyl]-2,6-dimethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.5529175
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.35597065
• LogD (pH = 7.4): 1.1442579
• Log P: 2.2034595
• 摩尔折射率: 87.7453 cm^3
• 极化性: 34.32374 Å^3
• 极化表面积: 59.95 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: 5
• 质子供体: 2
• Log P: 2.44
• LOG S: -2.62
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 3