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

• ChemBase编号: 776435
• 分子式: C16H19N3O5
• 平均质量: 333.33916
• 单一同位素质量: 333.13247072
• SMILES: c1(nonc1C)OCCNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCOc1nonc1C
• InChI: InChI=1S/C16H19N3O5/c1-10-16(19-24-18-10)22-7-6-17-15(20)12-8-11-4-3-5-13(21-2)14(11)23-9-12/h3-5,12H,6-9H2,1-2H3,(H,17,20)
• InChIKey: QQSSQZMQPUISOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.507799
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.89646846
• LogD (pH = 7.4): 0.89646846
• Log P: 0.89646846
• 摩尔折射率: 85.5276 cm^3
• 极化性: 32.317257 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: 1.14
• LOG S: -2.6
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 6