2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methylacetamide

• ChemBase编号: 839016
• 分子式: C14H17N5O3S
• 平均质量: 335.38148
• 单一同位素质量: 335.10521043
• SMILES: n1c(n[nH]c1SCC(=O)N(CC1Oc2c(OC1)cccc2)C)N
• Canonical SMILES: O=C(N(CC1COc2c(O1)cccc2)C)CSc1[nH]nc(n1)N
• InChI: InChI=1S/C14H17N5O3S/c1-19(12(20)8-23-14-16-13(15)17-18-14)6-9-7-21-10-4-2-3-5-11(10)22-9/h2-5,9H,6-8H2,1H3,(H3,15,16,17,18)
• InChIKey: JOFZFRNCAXBCNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methylacetamide
• IUPAC传统名: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methylacetamide
• 别名: 2-[(3-amino-1H-1,2,4-triazol-5-yl)thio]-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 11.448839
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9348858
• LogD (pH = 7.4): 0.9348785
• Log P: 0.9349168
• 摩尔折射率: 88.3625 cm^3
• 极化性: 33.01581 Å^3
• 极化表面积: 106.36 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: 2
• Log P: 0.8
• LOG S: -2.33
• 极化表面积: 106.36 Å^2
• 可自由旋转的化学键: 5