2-[4-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(thiolan-3-yl)acetamide

• ChemBase编号: 491487
• 分子式: C16H18N4O4S
• 平均质量: 362.40352
• 单一同位素质量: 362.10487608
• SMILES: n1(c(=O)n(nc1C)CC(=O)NC1CCSC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)c1ccc2c(c1)OCO2)C)NC1CSCC1
• InChI: InChI=1S/C16H18N4O4S/c1-10-18-19(7-15(21)17-11-4-5-25-8-11)16(22)20(10)12-2-3-13-14(6-12)24-9-23-13/h2-3,6,11H,4-5,7-9H2,1H3,(H,17,21)
• InChIKey: QMPRGHYKQCTYJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(thiolan-3-yl)acetamide
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(thiolan-3-yl)acetamide
• 别名: 2-[4-(1,3-benzodioxol-5-yl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(tetrahydro-3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.485701
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.70019543
• LogD (pH = 7.4): 0.7001954
• Log P: 0.70019543
• 摩尔折射率: 91.0487 cm^3
• 极化性: 35.334824 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.56
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4