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

• ChemBase编号: 845665
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c1(oc(cc1)C)c1ccc(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)cc1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C21H22N2O4/c1-13-9-18(27-23-13)10-17-11-25-12-19(17)22-21(24)16-6-4-15(5-7-16)20-8-3-14(2)26-20/h3-9,17,19H,10-12H2,1-2H3,(H,22,24)/t17-,19+/m1/s1
• InChIKey: KDYDNAZABDUCTG-MJGOQNOKSA-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]-4-(5-methylfuran-2-yl)benzamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-(5-methylfuran-2-yl)benzamide
• 别名: 4-(5-methyl-2-furyl)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}benzamide

理论计算性质

JChem

• Acid pKa: 14.678943
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1735218
• LogD (pH = 7.4): 2.1735272
• Log P: 2.1735272
• 摩尔折射率: 101.4974 cm^3
• 极化性: 39.249363 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: 2.49
• LOG S: -4.0
• 极化表面积: 77.5 Å^2
• 可自由旋转的化学键: 5