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

• ChemBase编号: 603238
• 分子式: C19H16ClN3O2S2
• 平均质量: 417.93224
• 单一同位素质量: 417.03724645
• SMILES: c1(nc(sc1)SC)C(=O)NCC1Oc2c(cc(cc2c2ccncc2)Cl)C1
• Canonical SMILES: CSc1scc(n1)C(=O)NCC1Cc2c(O1)c(cc(c2)Cl)c1ccncc1
• InChI: InChI=1S/C19H16ClN3O2S2/c1-26-19-23-16(10-27-19)18(24)22-9-14-7-12-6-13(20)8-15(17(12)25-14)11-2-4-21-5-3-11/h2-6,8,10,14H,7,9H2,1H3,(H,22,24)
• InChIKey: PXBPKSRQUIQZRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• 别名: N-{[5-chloro-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): 4.136863
• LogD (pH = 7.4): 4.18137
• Log P: 4.1819754
• 摩尔折射率: 108.4178 cm^3
• 极化性: 42.852707 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: 4.44
• LOG S: -7.08
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4