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

• ChemBase编号: 333667
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1([C@H](C(=O)NCC2Oc3c(c4ncc(cc4)C)cccc3C2)CCC1)C(=O)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)C)NCC1Cc2c(O1)c(ccc2)c1ccc(cn1)C
• InChI: InChI=1S/C22H25N3O3/c1-14-8-9-19(23-12-14)18-6-3-5-16-11-17(28-21(16)18)13-24-22(27)20-7-4-10-25(20)15(2)26/h3,5-6,8-9,12,17,20H,4,7,10-11,13H2,1-2H3,(H,24,27)/t17?,20-/m0/s1
• InChIKey: SGOMHNVSSNLPBH-OZBJMMHXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.081407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9865626
• LogD (pH = 7.4): 2.0018651
• Log P: 2.0020642
• 摩尔折射率: 105.5296 cm^3
• 极化性: 42.192337 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.1
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4