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

• ChemBase编号: 631690
• 分子式: C23H20N2O3S
• 平均质量: 404.4815
• 单一同位素质量: 404.11946351
• SMILES: c1(c2c3c(cc(c2)C)CC(O3)CNC(=O)c2c(cco2)C)nc2c(s1)cccc2
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1nc2c(s1)cccc2)CNC(=O)c1occc1C
• InChI: InChI=1S/C23H20N2O3S/c1-13-9-15-11-16(12-24-22(26)20-14(2)7-8-27-20)28-21(15)17(10-13)23-25-18-5-3-4-6-19(18)29-23/h3-10,16H,11-12H2,1-2H3,(H,24,26)
• InChIKey: ZEGPSLZXTAJZAC-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}-3-methylfuran-2-carboxamide
• IUPAC传统名: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methylfuran-2-carboxamide
• 别名: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.524735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.0432754
• LogD (pH = 7.4): 5.043352
• Log P: 5.043353
• 摩尔折射率: 122.2107 cm^3
• 极化性: 44.19671 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.88
• LOG S: -7.06
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4