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

• ChemBase编号: 547841
• 分子式: C21H22N2O2S2
• 平均质量: 398.54158
• 单一同位素质量: 398.11226995
• SMILES: c1(c2c3c(cc(c2)C)CC(O3)CNC(=O)CCSC)nc2c(s1)cccc2
• Canonical SMILES: CSCCC(=O)NCC1Oc2c(C1)cc(cc2c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C21H22N2O2S2/c1-13-9-14-11-15(12-22-19(24)7-8-26-2)25-20(14)16(10-13)21-23-17-5-3-4-6-18(17)27-21/h3-6,9-10,15H,7-8,11-12H2,1-2H3,(H,22,24)
• InChIKey: ZQOABZORAYCDLP-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-(methylsulfanyl)propanamide
• IUPAC传统名: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(methylsulfanyl)propanamide
• 别名: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(methylthio)propanamide

理论计算性质

JChem

• Acid pKa: 15.502334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.673576
• LogD (pH = 7.4): 4.6736526
• Log P: 4.6736536
• 摩尔折射率: 121.1893 cm^3
• 极化性: 44.78007 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 4.87
• LOG S: -6.44
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5