N-{[7-fluoro-5-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 570944
• 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(cc(cc2F)c2ncccc2)C1
• Canonical SMILES: CSc1scc(n1)C(=O)NCC1Cc2c(O1)c(F)cc(c2)c1ccccn1
• InChI: InChI=1S/C19H16FN3O2S2/c1-26-19-23-16(10-27-19)18(24)22-9-13-7-12-6-11(8-14(20)17(12)25-13)15-4-2-3-5-21-15/h2-6,8,10,13H,7,9H2,1H3,(H,22,24)
• InChIKey: GTQYZWIAVYQRAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-fluoro-5-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[7-fluoro-5-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• 别名: N-{[7-fluoro-5-(2-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): 4.074368
• LogD (pH = 7.4): 4.106062
• Log P: 4.106483
• 摩尔折射率: 103.4574 cm^3
• 极化性: 40.657715 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: 4.08
• LOG S: -6.84
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4