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

• ChemBase编号: 752073
• 分子式: C22H17N3O2S2
• 平均质量: 419.51928
• 单一同位素质量: 419.0762188
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCC1Oc2c(c3ccncc3)cccc2C1
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)NCC1Cc2c(O1)c(ccc2)c1ccncc1
• InChI: InChI=1S/C22H17N3O2S2/c26-21(18-13-29-22(25-18)19-5-2-10-28-19)24-12-16-11-15-3-1-4-17(20(15)27-16)14-6-8-23-9-7-14/h1-10,13,16H,11-12H2,(H,24,26)
• InChIKey: CQWNDHFQHXNSPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.671748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0149555
• LogD (pH = 7.4): 4.0666704
• Log P: 4.067382
• 摩尔折射率: 123.3723 cm^3
• 极化性: 45.010654 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: 4.84
• LOG S: -6.76
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5