2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-oxazole

• ChemBase编号: 826495
• 分子式: C19H16N2O5S
• 平均质量: 384.40574
• 单一同位素质量: 384.07799262
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N1Cc2c(scc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ccs2)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H16N2O5S/c22-19(21-5-3-17-12(8-21)4-6-27-17)14-9-24-18(20-14)10-23-13-1-2-15-16(7-13)26-11-25-15/h1-2,4,6-7,9H,3,5,8,10-11H2
• InChIKey: IINIKPBWMRHYJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-oxazole
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-oxazole
• 别名: 5-({2-[(1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazol-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): 2.5394247
• LogD (pH = 7.4): 2.5394247
• Log P: 2.5394247
• 摩尔折射率: 96.3594 cm^3
• 极化性: 36.88043 Å^3
• 极化表面积: 74.03 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: 2.13
• LOG S: -3.05
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 4