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

• ChemBase编号: 792699
• 分子式: C13H21N3O3
• 平均质量: 267.32414
• 单一同位素质量: 267.15829155
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCC1(CCNC1)O
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCC1(O)CNCC1)C
• InChI: InChI=1S/C13H21N3O3/c1-9(2)5-10-6-11(19-16-10)12(17)15-8-13(18)3-4-14-7-13/h6,9,14,18H,3-5,7-8H2,1-2H3,(H,15,17)
• InChIKey: AEFCTRFTEKUWGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.473543
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.5201933
• LogD (pH = 7.4): -3.1111293
• Log P: -0.50961745
• 摩尔折射率: 71.1935 cm^3
• 极化性: 27.122936 Å^3
• 极化表面积: 87.39 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: 5
• 质子供体: 3
• Log P: -0.61
• LOG S: -1.94
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 5