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

• ChemBase编号: 564517
• 分子式: C15H17N3O4S
• 平均质量: 335.37818
• 单一同位素质量: 335.09397704
• SMILES: n1nc(oc1CNC(=O)CCSc1cc2c(OCCO2)cc1)C
• Canonical SMILES: O=C(NCc1nnc(o1)C)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H17N3O4S/c1-10-17-18-15(22-10)9-16-14(19)4-7-23-11-2-3-12-13(8-11)21-6-5-20-12/h2-3,8H,4-7,9H2,1H3,(H,16,19)
• InChIKey: MTTSWDMQWWDBRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.109925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.044690896
• LogD (pH = 7.4): 0.04468353
• Log P: 0.044691037
• 摩尔折射率: 86.6323 cm^3
• 极化性: 32.80696 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: 0.04
• LOG S: -2.99
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6