1-(2-methoxyethyl)-N-methyl-5-oxo-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyrrolidine-3-carboxamide

• ChemBase编号: 335814
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: C1(C(=O)N(Cc2cc(no2)c2cnccc2)C)CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)N(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C18H22N4O4/c1-21(18(24)14-8-17(23)22(11-14)6-7-25-2)12-15-9-16(20-26-15)13-4-3-5-19-10-13/h3-5,9-10,14H,6-8,11-12H2,1-2H3
• InChIKey: UREUQHHHYMEPPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N-methyl-5-oxo-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-N-methyl-5-oxo-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyrrolidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-N-methyl-5-oxo-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5754389
• LogD (pH = 7.4): -0.5596306
• Log P: -0.55942434
• 摩尔折射率: 94.439 cm^3
• 极化性: 37.18872 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.56
• LOG S: -1.79
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 7