N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 571408
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: o1c(nnc1C)SCC(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CSc1nnc(o1)C
• InChI: InChI=1S/C16H19N3O4S/c1-10-18-19-16(23-10)24-9-15(20)17-7-11-5-12-3-4-13(21-2)6-14(12)22-8-11/h3-4,6,11H,5,7-9H2,1-2H3,(H,17,20)
• InChIKey: VWQMYFVPEFEQJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 14.521559
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6043887
• LogD (pH = 7.4): 0.6043887
• Log P: 0.6043887
• 摩尔折射率: 91.5428 cm^3
• 极化性: 34.67787 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: 0.98
• LOG S: -2.58
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6