N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}pent-4-enamide

• ChemBase编号: 445746
• 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)CCC=C)nc2c(s1)cccc2
• Canonical SMILES: C=CCCC(=O)NCC1Oc2c(C1)cc(cc2c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C22H22N2O2S/c1-3-4-9-20(25)23-13-16-12-15-10-14(2)11-17(21(15)26-16)22-24-18-7-5-6-8-19(18)27-22/h3,5-8,10-11,16H,1,4,9,12-13H2,2H3,(H,23,25)
• InChIKey: VIPKBEYJVAOTCG-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}pent-4-enamide
• IUPAC传统名: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}pent-4-enamide
• 别名: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-pentenamide

理论计算性质

JChem

• Acid pKa: 15.561645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.901118
• LogD (pH = 7.4): 4.9011946
• Log P: 4.9011955
• 摩尔折射率: 117.9811 cm^3
• 极化性: 43.33254 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: 4.91
• LOG S: -6.2
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6