8-methoxy-N-{[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 429401
• 分子式: C22H22N2O5
• 平均质量: 394.42048
• 单一同位素质量: 394.15287181
• SMILES: c1(cc(no1)CNC(=O)C1Cc2c(OC1)c(OC)ccc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1onc(c1)CNC(=O)C1COc2c(C1)cccc2OC
• InChI: InChI=1S/C22H22N2O5/c1-26-18-7-3-5-14(10-18)20-11-17(24-29-20)12-23-22(25)16-9-15-6-4-8-19(27-2)21(15)28-13-16/h3-8,10-11,16H,9,12-13H2,1-2H3,(H,23,25)
• InChIKey: ARUYLRPDVAUHDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-{[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-{[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-{[5-(3-methoxyphenyl)-3-isoxazolyl]methyl}-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.497501
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.517791
• LogD (pH = 7.4): 2.5177913
• Log P: 2.5177915
• 摩尔折射率: 106.7091 cm^3
• 极化性: 42.257576 Å^3
• 极化表面积: 82.82 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: 6
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.85
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 6