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

• ChemBase编号: 851763
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: c1(nc(on1)CCNC(=O)C1Cc2c(OC1)c(OC)ccc2)c1ncccc1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C20H20N4O4/c1-26-16-7-4-5-13-11-14(12-27-18(13)16)20(25)22-10-8-17-23-19(24-28-17)15-6-2-3-9-21-15/h2-7,9,14H,8,10-12H2,1H3,(H,22,25)
• InChIKey: BXPSJTYIBUTWJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.880985
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2975898
• LogD (pH = 7.4): 2.2975898
• Log P: 2.2975898
• 摩尔折射率: 111.8371 cm^3
• 极化性: 39.174305 Å^3
• 极化表面积: 99.37 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: 1.63
• LOG S: -3.37
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 6