4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2-(6-methoxynaphthalen-2-yl)morpholine

• ChemBase编号: 699133
• 分子式: C21H19N3O3S
• 平均质量: 393.45886
• 单一同位素质量: 393.11471248
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C21H19N3O3S/c1-26-17-5-4-14-10-16(3-2-15(14)11-17)19-13-23(6-8-27-19)20(25)18-12-24-7-9-28-21(24)22-18/h2-5,7,9-12,19H,6,8,13H2,1H3
• InChIKey: ZOPURBUOWPMLKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2-(6-methoxynaphthalen-2-yl)morpholine
• IUPAC传统名: 4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2-(6-methoxynaphthalen-2-yl)morpholine
• 别名: 6-{[2-(6-methoxy-2-naphthyl)morpholin-4-yl]carbonyl}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): 2.874607
• LogD (pH = 7.4): 2.8746383
• Log P: 2.8746388
• 摩尔折射率: 118.2829 cm^3
• 极化性: 41.7481 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: 4
• 质子供体: 0
• Log P: 3.57
• LOG S: -6.23
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 3