N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2,3-dihydro-1-benzofuran-5-carboxamide

• ChemBase编号: 515198
• 分子式: C19H19NO4
• 平均质量: 325.35846
• 单一同位素质量: 325.13140809
• SMILES: O1c2c(OCC1CCNC(=O)c1cc3c(OCC3)cc1)cccc2
• Canonical SMILES: O=C(c1ccc2c(c1)CCO2)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H19NO4/c21-19(14-5-6-16-13(11-14)8-10-22-16)20-9-7-15-12-23-17-3-1-2-4-18(17)24-15/h1-6,11,15H,7-10,12H2,(H,20,21)
• InChIKey: YBLRQFYGKHGQGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2,3-dihydro-1-benzofuran-5-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2,3-dihydro-1-benzofuran-5-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2,3-dihydro-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.103103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3643594
• LogD (pH = 7.4): 2.3643596
• Log P: 2.3643596
• 摩尔折射率: 89.3879 cm^3
• 极化性: 34.30609 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.09
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 4