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

• ChemBase编号: 792772
• 分子式: C19H23ClN2O3
• 平均质量: 362.85052
• 单一同位素质量: 362.13972029
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CCCc2ccc(Cl)cc2)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H23ClN2O3/c1-13-9-17(25-22-13)10-15-11-24-12-18(15)21-19(23)4-2-3-14-5-7-16(20)8-6-14/h5-9,15,18H,2-4,10-12H2,1H3,(H,21,23)/t15-,18+/m1/s1
• InChIKey: MEBNYMADZBCQAH-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]butanamide
• IUPAC传统名: 4-(4-chlorophenyl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]butanamide
• 别名: 4-(4-chlorophenyl)-N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}butanamide

理论计算性质

JChem

• Acid pKa: 14.432753
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.739836
• LogD (pH = 7.4): 2.7398412
• Log P: 2.7398415
• 摩尔折射率: 96.8788 cm^3
• 极化性: 37.30588 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.88
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7