2-{[(3,5-dimethylphenyl)methyl]sulfanyl}-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide

• ChemBase编号: 656208
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CSCc2cc(cc(c2)C)C)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CSCc1cc(C)cc(c1)C
• InChI: InChI=1S/C20H26N2O3S/c1-13-4-14(2)6-16(5-13)11-26-12-20(23)21-19-10-24-9-17(19)8-18-7-15(3)22-25-18/h4-7,17,19H,8-12H2,1-3H3,(H,21,23)/t17-,19+/m1/s1
• InChIKey: AUNIKGNVDVTTMA-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3,5-dimethylphenyl)methyl]sulfanyl}-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• IUPAC传统名: 2-{[(3,5-dimethylphenyl)methyl]sulfanyl}-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• 别名: 2-[(3,5-dimethylbenzyl)thio]-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.914256
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6734269
• LogD (pH = 7.4): 2.6734319
• Log P: 2.673432
• 摩尔折射率: 105.3745 cm^3
• 极化性: 40.16867 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: 2.57
• LOG S: -4.12
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7