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

• ChemBase编号: 680452
• 分子式: C23H21N3O2S2
• 平均质量: 435.56174
• 单一同位素质量: 435.10751893
• SMILES: c1(c2c3c(cc(c2)C)CC(O3)CNC(=O)Cc2nc(sc2)C)nc2c(s1)cccc2
• Canonical SMILES: O=C(Cc1csc(n1)C)NCC1Oc2c(C1)cc(cc2c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C23H21N3O2S2/c1-13-7-15-9-17(11-24-21(27)10-16-12-29-14(2)25-16)28-22(15)18(8-13)23-26-19-5-3-4-6-20(19)30-23/h3-8,12,17H,9-11H2,1-2H3,(H,24,27)
• InChIKey: WNBDXLVQYWNEEW-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}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.070984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6161227
• LogD (pH = 7.4): 4.61754
• Log P: 4.617558
• 摩尔折射率: 128.1071 cm^3
• 极化性: 47.151363 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.37
• LOG S: -7.01
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5