N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 323523
• 分子式: C12H19N3O4
• 平均质量: 269.29696
• 单一同位素质量: 269.1375561
• SMILES: c1(c(c(on1)C)COC)C(=O)NCC1(CCNC1)O
• Canonical SMILES: COCc1c(C)onc1C(=O)NCC1(O)CNCC1
• InChI: InChI=1S/C12H19N3O4/c1-8-9(5-18-2)10(15-19-8)11(16)14-7-12(17)3-4-13-6-12/h13,17H,3-7H2,1-2H3,(H,14,16)
• InChIKey: GNZQERJKAJAGNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-[(3-hydroxy-3-pyrrolidinyl)methyl]-4-(methoxymethyl)-5-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.260098
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.5425596
• LogD (pH = 7.4): -4.135294
• Log P: -1.4367397
• 摩尔折射率: 69.2928 cm^3
• 极化性: 26.034824 Å^3
• 极化表面积: 96.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -2.09
• LOG S: -0.69
• 极化表面积: 96.62 Å^2
• 可自由旋转的化学键: 5