(2S)-1-acetyl-N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 832720
• 分子式: C20H21ClN2O3S
• 平均质量: 404.91034
• 单一同位素质量: 404.09614122
• SMILES: N1([C@H](C(=O)NCC2Oc3c(cc(c4cscc4)cc3Cl)C2)CCC1)C(=O)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)C)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1
• InChI: InChI=1S/C20H21ClN2O3S/c1-12(24)23-5-2-3-18(23)20(25)22-10-16-8-15-7-14(13-4-6-27-11-13)9-17(21)19(15)26-16/h4,6-7,9,11,16,18H,2-3,5,8,10H2,1H3,(H,22,25)/t16?,18-/m0/s1
• InChIKey: PXDGWXOGRKENPH-DAFXYXGESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-acetyl-N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-acetyl-N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrrolidine-2-carboxamide
• 别名: 1-acetyl-N-{[7-chloro-5-(3-thienyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.518954
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7049515
• LogD (pH = 7.4): 2.7049515
• Log P: 2.7049515
• 摩尔折射率: 104.9279 cm^3
• 极化性: 41.873966 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -5.33
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4