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

• ChemBase编号: 369471
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: n1c(noc1CCNC(=O)C1Cc2c(OC1)c(OC)ccc2)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)C1COc2c(C1)cccc2OC
• InChI: InChI=1S/C17H21N3O5/c1-22-10-14-19-15(25-20-14)6-7-18-17(21)12-8-11-4-3-5-13(23-2)16(11)24-9-12/h3-5,12H,6-10H2,1-2H3,(H,18,21)
• InChIKey: ZERLLPHCTWLQNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.687898
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0713344
• LogD (pH = 7.4): 1.0713344
• Log P: 1.0713344
• 摩尔折射率: 90.0327 cm^3
• 极化性: 34.223286 Å^3
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.13
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 7