6-(2-methoxyphenyl)-N-(oxan-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 442643
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: n12c(nc(c2)c2c(OC)cccc2)scc1C(=O)NCC1OCCCC1
• Canonical SMILES: COc1ccccc1c1cn2c(n1)scc2C(=O)NCC1CCCCO1
• InChI: InChI=1S/C19H21N3O3S/c1-24-17-8-3-2-7-14(17)15-11-22-16(12-26-19(22)21-15)18(23)20-10-13-6-4-5-9-25-13/h2-3,7-8,11-13H,4-6,9-10H2,1H3,(H,20,23)
• InChIKey: UAMHHLLKQOGMKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methoxyphenyl)-N-(oxan-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-methoxyphenyl)-N-(oxan-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-methoxyphenyl)-N-(tetrahydro-2H-pyran-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.952774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5248098
• LogD (pH = 7.4): 2.5261137
• Log P: 2.5261304
• 摩尔折射率: 111.4481 cm^3
• 极化性: 39.304676 Å^3
• 极化表面积: 64.86 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: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -5.46
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 4