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

• ChemBase编号: 571522
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: c1(cc(oc1C)C(C)C)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C18H24N2O4/c1-10(2)17-7-15(12(4)23-17)18(21)19-16-9-22-8-13(16)6-14-5-11(3)20-24-14/h5,7,10,13,16H,6,8-9H2,1-4H3,(H,19,21)/t13-,16+/m1/s1
• InChIKey: SZFLEPFHSKLENU-CJNGLKHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.641894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.693352
• LogD (pH = 7.4): 1.6933572
• Log P: 1.6933573
• 摩尔折射率: 90.629 cm^3
• 极化性: 33.81067 Å^3
• 极化表面积: 77.5 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: 2.23
• LOG S: -3.53
• 极化表面积: 77.5 Å^2
• 可自由旋转的化学键: 5