N-{[4-fluoro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 754571
• 分子式: C19H16FN3O2S2
• 平均质量: 401.4776432
• 单一同位素质量: 401.06679699
• SMILES: c1(nc(sc1)SC)C(=O)NCC1Oc2c(c(ccc2c2ccncc2)F)C1
• Canonical SMILES: CSc1scc(n1)C(=O)NCC1Cc2c(O1)c(ccc2F)c1ccncc1
• InChI: InChI=1S/C19H16FN3O2S2/c1-26-19-23-16(10-27-19)18(24)22-9-12-8-14-15(20)3-2-13(17(14)25-12)11-4-6-21-7-5-11/h2-7,10,12H,8-9H2,1H3,(H,22,24)
• InChIKey: VSEBGAOLJZJCNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-fluoro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[4-fluoro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• 别名: N-{[4-fluoro-7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylthio)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.21228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6625626
• LogD (pH = 7.4): 3.719838
• Log P: 3.7206326
• 摩尔折射率: 103.8294 cm^3
• 极化性: 40.656883 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 3.87
• LOG S: -6.65
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4