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

• ChemBase编号: 723408
• 分子式: C19H17ClN2O2S2
• 平均质量: 404.93348
• 单一同位素质量: 404.04199747
• SMILES: c12c(cc(c3cscc3)cc2Cl)CC(O1)CNC(=O)Cc1nc(sc1)C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1
• InChI: InChI=1S/C19H17ClN2O2S2/c1-11-22-15(10-26-11)7-18(23)21-8-16-5-14-4-13(12-2-3-25-9-12)6-17(20)19(14)24-16/h2-4,6,9-10,16H,5,7-8H2,1H3,(H,21,23)
• InChIKey: FMXMBTKRUVIVSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-{[7-chloro-5-(3-thienyl)-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: 14.42387
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9694948
• LogD (pH = 7.4): 3.9708354
• Log P: 3.9708526
• 摩尔折射率: 103.9404 cm^3
• 极化性: 41.315056 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: 4.14
• LOG S: -6.81
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5