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

• ChemBase编号: 784277
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c1(c(ocn1)c1ccccc1)C(=O)NCC1(CCNC1)O
• Canonical SMILES: O=C(c1ncoc1c1ccccc1)NCC1(O)CNCC1
• InChI: InChI=1S/C15H17N3O3/c19-14(17-9-15(20)6-7-16-8-15)12-13(21-10-18-12)11-4-2-1-3-5-11/h1-5,10,16,20H,6-9H2,(H,17,19)
• InChIKey: HUBHESWKEQLTNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2681265
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.4733348
• LogD (pH = 7.4): -3.0663586
• Log P: -0.24000448
• 摩尔折射率: 76.8571 cm^3
• 极化性: 30.733831 Å^3
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.79
• LOG S: -1.93
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 4