2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 739223
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1(C(=O)Cc2c3c(oc2)cc(cc3C)C)[C@H](C(=O)N2CCOCC2)CCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)occ2CC(=O)N1CCC[C@H]1C(=O)N1CCOCC1
• InChI: InChI=1S/C21H26N2O4/c1-14-10-15(2)20-16(13-27-18(20)11-14)12-19(24)23-5-3-4-17(23)21(25)22-6-8-26-9-7-22/h10-11,13,17H,3-9,12H2,1-2H3/t17-/m0/s1
• InChIKey: LTNVSLWXIJACRM-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]ethanone
• 别名: 4-{1-[(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-L-prolyl}morpholine

理论计算性质

JChem

• Acid pKa: 19.986692
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9550159
• LogD (pH = 7.4): 1.9550159
• Log P: 1.9550159
• 摩尔折射率: 101.9657 cm^3
• 极化性: 40.138245 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.89
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 3