N-[(2S,4R,6S)-2-benzyl-6-{6-methylimidazo[2,1-b][1,3]thiazol-5-yl}oxan-4-yl]acetamide

• ChemBase编号: 575608
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c12n(c(c(n1)C)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)Cc1ccccc1)ccs2
• Canonical SMILES: CC(=O)N[C@@H]1C[C@H](Cc2ccccc2)O[C@@H](C1)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C20H23N3O2S/c1-13-19(23-8-9-26-20(23)21-13)18-12-16(22-14(2)24)11-17(25-18)10-15-6-4-3-5-7-15/h3-9,16-18H,10-12H2,1-2H3,(H,22,24)/t16-,17+,18+/m1/s1
• InChIKey: KVQOOSBQOMZSQE-SQNIBIBYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6S)-2-benzyl-6-{6-methylimidazo[2,1-b][1,3]thiazol-5-yl}oxan-4-yl]acetamide
• IUPAC传统名: N-[(2S,4R,6S)-2-benzyl-6-{6-methylimidazo[2,1-b][1,3]thiazol-5-yl}oxan-4-yl]acetamide
• 别名: N-[(2S*,4R*,6S*)-2-benzyl-6-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)tetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.476183
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8711119
• LogD (pH = 7.4): 1.8829387
• Log P: 1.8830917
• 摩尔折射率: 113.0821 cm^3
• 极化性: 39.160797 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.15
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4