2-(5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl)acetic acid

• ChemBase编号: 368439
• 分子式: C15H13N3O4S2
• 平均质量: 363.41142
• 单一同位素质量: 363.03474791
• SMILES: c1(c2c3c(cs2)OCCO3)n(nc(n1)Cc1sccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(nc1c1scc2c1OCCO2)Cc1cccs1
• InChI: InChI=1S/C15H13N3O4S2/c19-12(20)7-18-15(14-13-10(8-24-14)21-3-4-22-13)16-11(17-18)6-9-2-1-5-23-9/h1-2,5,8H,3-4,6-7H2,(H,19,20)
• InChIKey: KZPFJSPWSOSYHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl)acetic acid
• IUPAC传统名: (5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl)acetic acid
• 别名: [5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-(2-thienylmethyl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.9689667
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0142441
• LogD (pH = 7.4): -0.64859885
• Log P: 2.5543475
• 摩尔折射率: 109.4052 cm^3
• 极化性: 33.857056 Å^3
• 极化表面积: 86.47 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: 6
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.38
• 极化表面积: 86.47 Å^2
• 可自由旋转的化学键: 5