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

• ChemBase编号: 830452
• 分子式: C22H21ClN2O2S
• 平均质量: 412.93234
• 单一同位素质量: 412.1012266
• SMILES: c12c(cc(cc1c1ccc(cc1)Cl)C)CC(O2)CNC(=O)Cc1nc(sc1)C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCC1Cc2c(O1)c(cc(c2)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H21ClN2O2S/c1-13-7-16-9-19(11-24-21(26)10-18-12-28-14(2)25-18)27-22(16)20(8-13)15-3-5-17(23)6-4-15/h3-8,12,19H,9-11H2,1-2H3,(H,24,26)
• InChIKey: WLXSMNGDPSFZRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(4-chlorophenyl)-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-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-{[7-(4-chlorophenyl)-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: 14.901763
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.702474
• LogD (pH = 7.4): 4.703815
• Log P: 4.703832
• 摩尔折射率: 111.8758 cm^3
• 极化性: 44.38369 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 4.87
• LOG S: -7.42
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5