N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 830043
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: o1c(nnc1C)SCC(=O)NCc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: O=C(CSc1nnc(o1)C)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C16H19N3O3S/c1-10-18-19-15(21-10)23-9-14(20)17-8-11-4-5-13-12(6-11)7-16(2,3)22-13/h4-6H,7-9H2,1-3H3,(H,17,20)
• InChIKey: JCNSGMUQXYUMRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• 别名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 14.521952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2774423
• LogD (pH = 7.4): 1.2774423
• Log P: 1.2774423
• 摩尔折射率: 90.05 cm^3
• 极化性: 33.88713 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -4.17
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5