N-[(2S,4R,6S)-2-(2-phenylethyl)-6-(1,3-thiazol-2-yl)oxan-4-yl]acetamide

• ChemBase编号: 551477
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: c1([C@H]2O[C@H](C[C@H](C2)NC(=O)C)CCc2ccccc2)nccs1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@H](CCc2ccccc2)O[C@@H](C1)c1nccs1
• InChI: InChI=1S/C18H22N2O2S/c1-13(21)20-15-11-16(8-7-14-5-3-2-4-6-14)22-17(12-15)18-19-9-10-23-18/h2-6,9-10,15-17H,7-8,11-12H2,1H3,(H,20,21)/t15-,16+,17+/m1/s1
• InChIKey: DDGIBSNPWBJECQ-IKGGRYGDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6S)-2-(2-phenylethyl)-6-(1,3-thiazol-2-yl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2S,4R,6S)-2-(2-phenylethyl)-6-(1,3-thiazol-2-yl)oxan-4-yl]acetamide
• 别名: N-[(2S*,4R*,6S*)-2-(2-phenylethyl)-6-(1,3-thiazol-2-yl)tetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.32446
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3403401
• LogD (pH = 7.4): 2.3404315
• Log P: 2.3404326
• 摩尔折射率: 90.3702 cm^3
• 极化性: 35.37123 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.4
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5