2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]-4-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}morpholine

• ChemBase编号: 746574
• 分子式: C15H19N7O3S
• 平均质量: 377.42146
• 单一同位素质量: 377.1270085
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1CC(c2n(nnn2)CCOC)OCC1
• Canonical SMILES: COCCn1nnnc1C1OCCN(C1)C(=O)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C15H19N7O3S/c1-10-12(21-5-8-26-15(21)16-10)14(23)20-3-7-25-11(9-20)13-17-18-19-22(13)4-6-24-2/h5,8,11H,3-4,6-7,9H2,1-2H3
• InChIKey: NWQLDHKPXDVGCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]-4-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}morpholine
• IUPAC传统名: 2-[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]-4-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}morpholine
• 别名: 5-({2-[1-(2-methoxyethyl)-1H-tetrazol-5-yl]morpholin-4-yl}carbonyl)-6-methylimidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.7346244
• LogD (pH = 7.4): -0.7338101
• Log P: -0.73379976
• 摩尔折射率: 118.1327 cm^3
• 极化性: 34.933243 Å^3
• 极化表面积: 99.67 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: 7
• 质子供体: 0
• Log P: 0.25
• LOG S: -3.48
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 5