(2S)-1-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 464878
• 分子式: C19H21N3O6
• 平均质量: 387.38654
• 单一同位素质量: 387.14303541
• SMILES: c1(C(=O)N2[C@H](C(=O)NCC)CCC2)nc(oc1)COc1cc2c(OCO2)cc1
• Canonical SMILES: CCNC(=O)[C@@H]1CCCN1C(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N3O6/c1-2-20-18(23)14-4-3-7-22(14)19(24)13-9-26-17(21-13)10-25-12-5-6-15-16(8-12)28-11-27-15/h5-6,8-9,14H,2-4,7,10-11H2,1H3,(H,20,23)/t14-/m0/s1
• InChIKey: AUFXSLWGEABVDP-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-N-ethylpyrrolidine-2-carboxamide
• 别名: 1-({2-[(1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazol-4-yl}carbonyl)-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.361693
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7314602
• LogD (pH = 7.4): 0.73146015
• Log P: 0.7314602
• 摩尔折射率: 96.2753 cm^3
• 极化性: 37.241314 Å^3
• 极化表面积: 103.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.23
• LOG S: -2.28
• 极化表面积: 103.13 Å^2
• 可自由旋转的化学键: 6