N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 358594
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CN2CCCC2)COC1
• Canonical SMILES: O=C(CN1CCCC1)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C15H23N3O3/c1-11-6-13(21-17-11)7-12-9-20-10-14(12)16-15(19)8-18-4-2-3-5-18/h6,12,14H,2-5,7-10H2,1H3,(H,16,19)/t12-,14+/m1/s1
• InChIKey: SFCTYXCMAZZVNR-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(pyrrolidin-1-yl)acetamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-2-pyrrolidin-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 13.54979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3510947
• LogD (pH = 7.4): -0.6862423
• Log P: -0.29038453
• 摩尔折射率: 79.1201 cm^3
• 极化性: 30.338417 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 0.35
• LOG S: -2.95
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5