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

• ChemBase编号: 467106
• 分子式: C16H19N3O5
• 平均质量: 333.33916
• 单一同位素质量: 333.13247072
• SMILES: n1c(onc1CCNC(=O)C1Cc2c(OC1)c(OC)ccc2)CO
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCc1noc(n1)CO
• InChI: InChI=1S/C16H19N3O5/c1-22-12-4-2-3-10-7-11(9-23-15(10)12)16(21)17-6-5-13-18-14(8-20)24-19-13/h2-4,11,20H,5-9H2,1H3,(H,17,21)
• InChIKey: LTXVRWVZQVKSDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.812634
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.49845517
• LogD (pH = 7.4): 0.49845353
• Log P: 0.49845523
• 摩尔折射率: 85.2815 cm^3
• 极化性: 32.327957 Å^3
• 极化表面积: 106.71 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: 2
• Log P: -0.18
• LOG S: -2.79
• 极化表面积: 106.71 Å^2
• 可自由旋转的化学键: 6