2-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1-benzofuran-5-carboxamide

• ChemBase编号: 790079
• 分子式: C18H18N2O2S
• 平均质量: 326.41272
• 单一同位素质量: 326.10889883
• SMILES: c12nc(sc1CCCC2NC(=O)c1cc2cc(oc2cc1)C)C
• Canonical SMILES: Cc1nc2c(s1)CCCC2NC(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C18H18N2O2S/c1-10-8-13-9-12(6-7-15(13)22-10)18(21)20-14-4-3-5-16-17(14)19-11(2)23-16/h6-9,14H,3-5H2,1-2H3,(H,20,21)
• InChIKey: YLBWPBATBWTAAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1-benzofuran-5-carboxamide
• IUPAC传统名: 2-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1-benzofuran-5-carboxamide
• 别名: 2-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.714911
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2647824
• LogD (pH = 7.4): 3.267437
• Log P: 3.267471
• 摩尔折射率: 89.9584 cm^3
• 极化性: 34.98217 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.53
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 2