N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 460332
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)N(CC1CN(C(=O)C1)CC)C
• Canonical SMILES: CCN1CC(CC1=O)CN(C(=O)c1noc(c1)COc1ccc(nc1)C)C
• InChI: InChI=1S/C19H24N4O4/c1-4-23-11-14(7-18(23)24)10-22(3)19(25)17-8-16(27-21-17)12-26-15-6-5-13(2)20-9-15/h5-6,8-9,14H,4,7,10-12H2,1-3H3
• InChIKey: YGSTZDLPCJTEEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-[(1-ethyl-5-oxo-3-pyrrolidinyl)methyl]-N-methyl-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2972749
• LogD (pH = 7.4): -0.09199953
• Log P: -0.088562585
• 摩尔折射率: 99.3311 cm^3
• 极化性: 37.417698 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: 0.57
• LOG S: -2.01
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6