N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 405365
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: n1nc(oc1CCc1ccccc1)CCC(=O)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(NCC1COc2c(O1)cccc2)CCc1nnc(o1)CCc1ccccc1
• InChI: InChI=1S/C22H23N3O4/c26-20(23-14-17-15-27-18-8-4-5-9-19(18)28-17)11-13-22-25-24-21(29-22)12-10-16-6-2-1-3-7-16/h1-9,17H,10-15H2,(H,23,26)
• InChIKey: WBSCMPFBHUFIKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.714026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.09594
• LogD (pH = 7.4): 2.09594
• Log P: 2.09594
• 摩尔折射率: 107.5167 cm^3
• 极化性: 41.05529 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.43
• LOG S: -5.24
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8