1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-1,2,3-triazole

• ChemBase编号: 626967
• 分子式: C19H18N4O3S
• 平均质量: 382.43622
• 单一同位素质量: 382.10996146
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)N1Cc2c(scc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ccs2)c1nnn(c1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H18N4O3S/c24-19(22-7-5-18-13(9-22)6-8-27-18)15-11-23(21-20-15)10-14-12-25-16-3-1-2-4-17(16)26-14/h1-4,6,8,11,14H,5,7,9-10,12H2
• InChIKey: FKEVRUBUACXOPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-1,2,3-triazole
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,2,3-triazole
• 别名: 5-{[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7559361
• LogD (pH = 7.4): 2.7559361
• Log P: 2.7559361
• 摩尔折射率: 111.4573 cm^3
• 极化性: 37.87651 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.28
• LOG S: -4.45
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3