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

• ChemBase编号: 558997
• 分子式: C18H17N3O5
• 平均质量: 355.34468
• 单一同位素质量: 355.11682066
• SMILES: n1c(onc1CNC(=O)C1Cc2c(OC1)c(OC)ccc2)c1occc1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C18H17N3O5/c1-23-13-5-2-4-11-8-12(10-25-16(11)13)17(22)19-9-15-20-18(26-21-15)14-6-3-7-24-14/h2-7,12H,8-10H2,1H3,(H,19,22)
• InChIKey: QAKAPFUBXRFSHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.370904
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0090594
• LogD (pH = 7.4): 2.0090551
• Log P: 2.0090594
• 摩尔折射率: 101.9317 cm^3
• 极化性: 35.147 Å^3
• 极化表面积: 99.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.01
• 极化表面积: 99.62 Å^2
• 可自由旋转的化学键: 5