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

• ChemBase编号: 605288
• 分子式: C21H17N3O2S2
• 平均质量: 407.50858
• 单一同位素质量: 407.0762188
• SMILES: c1(c2c3c(cc(c2)C)CC(O3)CNC(=O)c2scnc2)nc2c(s1)cccc2
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1nc2c(s1)cccc2)CNC(=O)c1cncs1
• InChI: InChI=1S/C21H17N3O2S2/c1-12-6-13-8-14(9-23-20(25)18-10-22-11-27-18)26-19(13)15(7-12)21-24-16-4-2-3-5-17(16)28-21/h2-7,10-11,14H,8-9H2,1H3,(H,23,25)
• InChIKey: HIUWMXVUPDLCEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.59444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2608347
• LogD (pH = 7.4): 4.260914
• Log P: 4.260917
• 摩尔折射率: 119.7711 cm^3
• 极化性: 43.35477 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.65
• LOG S: -6.4
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4