1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 785517
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: O=C(c1scc2c1OCCO2)N1CCN(CC1)CCn1ncnc1
• InChI: InChI=1S/C15H19N5O3S/c21-15(14-13-12(9-24-14)22-7-8-23-13)19-4-1-18(2-5-19)3-6-20-11-16-10-17-20/h9-11H,1-8H2
• InChIKey: KFTYVGXDTYDBBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5580046
• LogD (pH = 7.4): 0.06910914
• Log P: 0.08743301
• 摩尔折射率: 100.9937 cm^3
• 极化性: 33.548527 Å^3
• 极化表面积: 72.72 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: 6
• 质子供体: 0
• Log P: 0.57
• LOG S: -2.23
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 4