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

• ChemBase编号: 851963
• 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](NC(=O)c3ccccc3)C1)CC)ccs2
• Canonical SMILES: CC[C@H]1C[C@@H](NC(=O)c2ccccc2)C[C@H](O1)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C20H23N3O2S/c1-3-16-11-15(22-19(24)14-7-5-4-6-8-14)12-17(25-16)18-13(2)21-20-23(18)9-10-26-20/h4-10,15-17H,3,11-12H2,1-2H3,(H,22,24)/t15-,16+,17+/m1/s1
• InChIKey: SEZVVSQBRKEZLK-IKGGRYGDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.095422
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5914438
• LogD (pH = 7.4): 2.6033087
• Log P: 2.603462
• 摩尔折射率: 113.6576 cm^3
• 极化性: 39.02286 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: 2.37
• LOG S: -3.92
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4