5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(pyridin-3-yl)furan-2-carboxamide

• ChemBase编号: 615949
• 分子式: C18H14N2O4
• 平均质量: 322.31476
• 单一同位素质量: 322.09535694
• SMILES: c1(oc(cc1)c1cc2c(OCCO2)cc1)C(=O)Nc1cnccc1
• Canonical SMILES: O=C(c1ccc(o1)c1ccc2c(c1)OCCO2)Nc1cccnc1
• InChI: InChI=1S/C18H14N2O4/c21-18(20-13-2-1-7-19-11-13)16-6-5-14(24-16)12-3-4-15-17(10-12)23-9-8-22-15/h1-7,10-11H,8-9H2,(H,20,21)
• InChIKey: RRSNVWPFGSOKMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(pyridin-3-yl)furan-2-carboxamide
• IUPAC传统名: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(pyridin-3-yl)furan-2-carboxamide
• 别名: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-3-yl-2-furamide

理论计算性质

JChem

• Acid pKa: 11.334251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9609637
• LogD (pH = 7.4): 1.9876465
• Log P: 1.9880638
• 摩尔折射率: 87.7966 cm^3
• 极化性: 34.169994 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.28
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 3