N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase编号: 437435
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: c1(nc(on1)CCC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1)c1c(C)cccc1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C21H24N4O4/c1-13-5-3-4-6-17(13)21-23-20(29-25-21)8-7-19(26)22-18-12-27-11-15(18)10-16-9-14(2)24-28-16/h3-6,9,15,18H,7-8,10-12H2,1-2H3,(H,22,26)/t15-,18+/m1/s1
• InChIKey: BZNUXFNKPQCLKA-QAPCUYQASA-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]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.762244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3893976
• LogD (pH = 7.4): 2.3894029
• Log P: 2.389403
• 摩尔折射率: 117.9668 cm^3
• 极化性: 40.759296 Å^3
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.79
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 7