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

• ChemBase编号: 531181
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c1(c(oc(c1)C)c1ccccc1)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(oc1c1ccccc1)C
• InChI: InChI=1S/C21H22N2O4/c1-13-8-17(27-23-13)10-16-11-25-12-19(16)22-21(24)18-9-14(2)26-20(18)15-6-4-3-5-7-15/h3-9,16,19H,10-12H2,1-2H3,(H,22,24)/t16-,19+/m1/s1
• InChIKey: WAAHJIKRSYAJEY-APWZRJJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.121741
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.173522
• LogD (pH = 7.4): 2.1735272
• Log P: 2.1735272
• 摩尔折射率: 101.4974 cm^3
• 极化性: 39.2582 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: 2.5
• LOG S: -4.01
• 极化表面积: 77.5 Å^2
• 可自由旋转的化学键: 5