5-(hydroxymethyl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]furan-2-carboxamide

• ChemBase编号: 670169
• 分子式: C15H18N2O5
• 平均质量: 306.31382
• 单一同位素质量: 306.12157169
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C15H18N2O5/c1-9-4-12(22-17-9)5-10-7-20-8-13(10)16-15(19)14-3-2-11(6-18)21-14/h2-4,10,13,18H,5-8H2,1H3,(H,16,19)/t10-,13+/m1/s1
• InChIKey: ZDOZFALGJJFHQS-MFKMUULPSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -0.86
• LOG S: -2.01
• 极化表面积: 97.73 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2

JChem

• 摩尔折射率: 77.9049 cm^3
• 极化性: 29.144274 Å^3
• 极化表面积: 97.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.469792
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5206134
• LogD (pH = 7.4): -0.5206085
• Log P: -0.520608