5-chloro-4-{[(3,4-dihydro-2H-1-benzopyran-3-yl)amino]methyl}-2-methoxyphenol

• ChemBase编号: 323685
• 分子式: C17H18ClNO3
• 平均质量: 319.78272
• 单一同位素质量: 319.09752112
• SMILES: c1(c(cc(c(c1)OC)O)Cl)CNC1Cc2c(OC1)cccc2
• Canonical SMILES: COc1cc(CNC2COc3c(C2)cccc3)c(cc1O)Cl
• InChI: InChI=1S/C17H18ClNO3/c1-21-17-7-12(14(18)8-15(17)20)9-19-13-6-11-4-2-3-5-16(11)22-10-13/h2-5,7-8,13,19-20H,6,9-10H2,1H3
• InChIKey: QPDMRVFNDUAFGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4-{[(3,4-dihydro-2H-1-benzopyran-3-yl)amino]methyl}-2-methoxyphenol
• IUPAC传统名: 5-chloro-4-[(3,4-dihydro-2H-1-benzopyran-3-ylamino)methyl]-2-methoxyphenol
• 别名: 5-chloro-4-[(3,4-dihydro-2H-chromen-3-ylamino)methyl]-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.236807
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.713113
• LogD (pH = 7.4): 2.4139783
• Log P: 3.1075027
• 摩尔折射率: 86.0869 cm^3
• 极化性: 33.67516 Å^3
• 极化表面积: 50.72 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: 4
• 质子供体: 2
• Log P: 3.59
• LOG S: -2.9
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 3