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

• ChemBase编号: 454225
• 分子式: C22H22N2O2S
• 平均质量: 378.48728
• 单一同位素质量: 378.14019895
• SMILES: c1(c2c3c(cc(c2)C)CC(O3)CNC(=O)C2CCC2)nc2c(s1)cccc2
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1nc2c(s1)cccc2)CNC(=O)C1CCC1
• InChI: InChI=1S/C22H22N2O2S/c1-13-9-15-11-16(12-23-21(25)14-5-4-6-14)26-20(15)17(10-13)22-24-18-7-2-3-8-19(18)27-22/h2-3,7-10,14,16H,4-6,11-12H2,1H3,(H,23,25)
• InChIKey: OAWZOCRLBHAULW-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}cyclobutanecarboxamide
• IUPAC传统名: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutanecarboxamide
• 别名: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.454945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.8397975
• LogD (pH = 7.4): 4.8398743
• Log P: 4.839875
• 摩尔折射率: 116.1083 cm^3
• 极化性: 42.834988 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 4.72
• LOG S: -6.0
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4