N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide

• ChemBase编号: 661651
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: n1(c(nnc1)SCC(=O)NCC1Cc2c(OC1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)CSc1nncn1C
• InChI: InChI=1S/C16H20N4O3S/c1-20-10-18-19-16(20)24-9-14(21)17-7-11-6-12-4-3-5-13(22-2)15(12)23-8-11/h3-5,10-11H,6-9H2,1-2H3,(H,17,21)
• InChIKey: WKXBEZQAEDYLJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 14.877876
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6445147
• LogD (pH = 7.4): 0.6446371
• Log P: 0.64463866
• 摩尔折射率: 94.2442 cm^3
• 极化性: 35.458168 Å^3
• 极化表面积: 78.27 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: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.99
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 6