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

• ChemBase编号: 784267
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: n1(c(nnc1)SCC(=O)NCC1Cc2c(OC1)cccc2)C
• Canonical SMILES: O=C(CSc1nncn1C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C15H18N4O2S/c1-19-10-17-18-15(19)22-9-14(20)16-7-11-6-12-4-2-3-5-13(12)21-8-11/h2-5,10-11H,6-9H2,1H3,(H,16,20)
• InChIKey: URAZCZVEWORGKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.993173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80218595
• LogD (pH = 7.4): 0.8023084
• Log P: 0.80230993
• 摩尔折射率: 87.781 cm^3
• 极化性: 32.918236 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.92
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5