(2R,6S)-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-2,6-dimethylmorpholine

• ChemBase编号: 421369
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: n12c(C(=O)N3C[C@@H](O[C@@H](C3)C)C)csc1nc(c2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn2c(n1)scc2C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C19H21N3O3S/c1-12-8-21(9-13(2)25-12)18(23)17-11-26-19-20-16(10-22(17)19)14-5-4-6-15(7-14)24-3/h4-7,10-13H,8-9H2,1-3H3/t12-,13+
• InChIKey: AOQGLFYSGBFSOA-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-2,6-dimethylmorpholine
• 别名: 3-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4997308
• LogD (pH = 7.4): 2.5012786
• Log P: 2.5012984
• 摩尔折射率: 111.4012 cm^3
• 极化性: 39.301247 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.55
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 2