N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}ethyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 668903
• 分子式: C21H18ClFN4O3S
• 平均质量: 460.9090232
• 单一同位素质量: 460.07721736
• SMILES: n1(c(nnc1CCNC(=O)c1cc2c(OCO2)cc1)SCC(=C)Cl)c1ccc(cc1)F
• Canonical SMILES: ClC(=C)CSc1nnc(n1c1ccc(cc1)F)CCNC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H18ClFN4O3S/c1-13(22)11-31-21-26-25-19(27(21)16-5-3-15(23)4-6-16)8-9-24-20(28)14-2-7-17-18(10-14)30-12-29-17/h2-7,10H,1,8-9,11-12H2,(H,24,28)
• InChIKey: XEICOICQJSIEQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}ethyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}ethyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{2-[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]ethyl}-1,3-benzodioxole-5-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 3.08
• LOG S: -6.7
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 129.1343 cm^3
• 极化性: 45.02547 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.614561
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6716313
• LogD (pH = 7.4): 3.671657
• Log P: 3.6716573