3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

• ChemBase编号: 557415
• 分子式: C21H21N3O4S
• 平均质量: 411.47414
• 单一同位素质量: 411.12527717
• SMILES: n1c(noc1CNC(=O)CCSc1cc2c(OCCO2)cc1)c1c(C)cccc1
• Canonical SMILES: O=C(NCc1onc(n1)c1ccccc1C)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H21N3O4S/c1-14-4-2-3-5-16(14)21-23-20(28-24-21)13-22-19(25)8-11-29-15-6-7-17-18(12-15)27-10-9-26-17/h2-7,12H,8-11,13H2,1H3,(H,22,25)
• InChIKey: NDJBOQFBZDFQPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)-N-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.556775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.676806
• LogD (pH = 7.4): 3.6768034
• Log P: 3.6768062
• 摩尔折射率: 122.3344 cm^3
• 极化性: 43.010685 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.87
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7