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

• ChemBase编号: 865465
• 分子式: C16H19N3O5
• 平均质量: 333.33916
• 单一同位素质量: 333.13247072
• SMILES: n1c(noc1CNC(=O)C1Cc2c(OC1)c(OC)ccc2)COC
• Canonical SMILES: COCc1noc(n1)CNC(=O)C1COc2c(C1)cccc2OC
• InChI: InChI=1S/C16H19N3O5/c1-21-9-13-18-14(24-19-13)7-17-16(20)11-6-10-4-3-5-12(22-2)15(10)23-8-11/h3-5,11H,6-9H2,1-2H3,(H,17,20)
• InChIKey: IFCYEYWSNNDUOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.148861
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8805539
• LogD (pH = 7.4): 0.8805469
• Log P: 0.880554
• 摩尔折射率: 85.3333 cm^3
• 极化性: 32.395702 Å^3
• 极化表面积: 95.71 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: 7
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.19
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 6