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

• ChemBase编号: 720711
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CCC(=O)Nc2ccccc2)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCC(=O)Nc1ccccc1
• InChI: InChI=1S/C19H23N3O4/c1-13-9-16(26-22-13)10-14-11-25-12-17(14)21-19(24)8-7-18(23)20-15-5-3-2-4-6-15/h2-6,9,14,17H,7-8,10-12H2,1H3,(H,20,23)(H,21,24)/t14-,17+/m1/s1
• InChIKey: CZRPGLJSFLQUES-PBHICJAKSA-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]-N'-phenylbutanediamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-N'-phenylsuccinamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-N'-phenylsuccinamide

理论计算性质

JChem

• Acid pKa: 14.110038
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6714788
• LogD (pH = 7.4): 0.671484
• Log P: 0.6714842
• 摩尔折射率: 97.3207 cm^3
• 极化性: 36.65195 Å^3
• 极化表面积: 93.46 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: 5
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.4
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7