methyl 2-(5-methyl-2-{[2-(2-methyl-1,3-thiazol-4-yl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate

• ChemBase编号: 530528
• 分子式: C24H24N2O4S
• 平均质量: 436.52336
• 单一同位素质量: 436.14567826
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)Cc1nc(sc1)C)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1c1cc(C)cc2c1OC(C2)CNC(=O)Cc1csc(n1)C
• InChI: InChI=1S/C24H24N2O4S/c1-14-8-16-10-18(12-25-22(27)11-17-13-31-15(2)26-17)30-23(16)21(9-14)19-6-4-5-7-20(19)24(28)29-3/h4-9,13,18H,10-12H2,1-3H3,(H,25,27)
• InChIKey: IKFLFHSDORTJCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(5-methyl-2-{[2-(2-methyl-1,3-thiazol-4-yl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate
• IUPAC传统名: methyl 2-(5-methyl-2-{[2-(2-methyl-1,3-thiazol-4-yl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate
• 别名: methyl 2-[5-methyl-2-({[(2-methyl-1,3-thiazol-4-yl)acetyl]amino}methyl)-2,3-dihydro-1-benzofuran-7-yl]benzoate

理论计算性质

JChem

• Acid pKa: 14.965107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1019063
• LogD (pH = 7.4): 4.103247
• Log P: 4.1032643
• 摩尔折射率: 119.0963 cm^3
• 极化性: 46.94865 Å^3
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.15
• LOG S: -6.24
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 6