2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-{[7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase编号: 358151
• 分子式: C20H19N3O2S2
• 平均质量: 397.51376
• 单一同位素质量: 397.09186886
• SMILES: c12OC(Cc2cccc1c1cnccc1)CNC(=O)CSc1nc(cs1)C
• Canonical SMILES: O=C(CSc1scc(n1)C)NCC1Cc2c(O1)c(ccc2)c1cccnc1
• InChI: InChI=1S/C20H19N3O2S2/c1-13-11-26-20(23-13)27-12-18(24)22-10-16-8-14-4-2-6-17(19(14)25-16)15-5-3-7-21-9-15/h2-7,9,11,16H,8,10,12H2,1H3,(H,22,24)
• InChIKey: IBVGHBCMSKSYOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-{[7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC传统名: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-{[7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• 别名: 2-[(4-methyl-1,3-thiazol-2-yl)thio]-N-{[7-(3-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.843587
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7886808
• LogD (pH = 7.4): 2.8319294
• Log P: 2.832517
• 摩尔折射率: 107.5525 cm^3
• 极化性: 42.94039 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -5.89
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6