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

• ChemBase编号: 794166
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: n1c(onc1C)C(NC(=O)CCSc1cc2c(OCCO2)cc1)C
• Canonical SMILES: O=C(NC(c1onc(n1)C)C)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H19N3O4S/c1-10(16-18-11(2)19-23-16)17-15(20)5-8-24-12-3-4-13-14(9-12)22-7-6-21-13/h3-4,9-10H,5-8H2,1-2H3,(H,17,20)
• InChIKey: DPLTURPENKIDHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.884617
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8581553
• LogD (pH = 7.4): 1.8581424
• Log P: 1.8581555
• 摩尔折射率: 91.0004 cm^3
• 极化性: 34.635242 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.94
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6