3-{5-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazol-4-yl]thiophen-3-yl}prop-2-yn-1-ol

• ChemBase编号: 376302
• 分子式: C18H15N3O3S
• 平均质量: 353.395
• 单一同位素质量: 353.08341236
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)c1scc(c1)C#CCO
• Canonical SMILES: OCC#Cc1csc(c1)c1nnn(c1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C18H15N3O3S/c22-7-3-4-13-8-18(25-12-13)15-10-21(20-19-15)9-14-11-23-16-5-1-2-6-17(16)24-14/h1-2,5-6,8,10,12,14,22H,7,9,11H2
• InChIKey: YXNACJRLFJACFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazol-4-yl]thiophen-3-yl}prop-2-yn-1-ol
• IUPAC传统名: 3-{5-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,2,3-triazol-4-yl]thiophen-3-yl}prop-2-yn-1-ol
• 别名: 3-{5-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazol-4-yl]-3-thienyl}prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.088978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.911568
• LogD (pH = 7.4): 2.9115684
• Log P: 2.9115684
• 摩尔折射率: 102.1369 cm^3
• 极化性: 36.592365 Å^3
• 极化表面积: 69.4 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: 1
• Log P: 2.68
• LOG S: -4.07
• 极化表面积: 69.4 Å^2
• 可自由旋转的化学键: 5