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

• ChemBase编号: 390866
• 分子式: C19H20ClN3O2S
• 平均质量: 389.899
• 单一同位素质量: 389.09647558
• SMILES: n12c(C(=O)N(CC3OCCCC3)C)csc1nc(c2)c1c(Cl)cccc1
• Canonical SMILES: CN(C(=O)c1csc2n1cc(n2)c1ccccc1Cl)CC1CCCCO1
• InChI: InChI=1S/C19H20ClN3O2S/c1-22(10-13-6-4-5-9-25-13)18(24)17-12-26-19-21-16(11-23(17)19)14-7-2-3-8-15(14)20/h2-3,7-8,11-13H,4-6,9-10H2,1H3
• InChIKey: HVAONQJKVNBCFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5101216
• LogD (pH = 7.4): 3.5115047
• Log P: 3.5115223
• 摩尔折射率: 114.6864 cm^3
• 极化性: 40.50937 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 3.53
• LOG S: -5.4
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4