6-(2-chlorophenyl)-N-(1,4-dioxan-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 360232
• 分子式: C17H16ClN3O3S
• 平均质量: 377.84524
• 单一同位素质量: 377.06009007
• SMILES: n12c(nc(c2)c2c(Cl)cccc2)scc1C(=O)NCC1OCCOC1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1Cl)NCC1COCCO1
• InChI: InChI=1S/C17H16ClN3O3S/c18-13-4-2-1-3-12(13)14-8-21-15(10-25-17(21)20-14)16(22)19-7-11-9-23-5-6-24-11/h1-4,8,10-11H,5-7,9H2,(H,19,22)
• InChIKey: GENLQDSGXYIIPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-N-(1,4-dioxan-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-N-(1,4-dioxan-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-chlorophenyl)-N-(1,4-dioxan-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.957175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2175531
• LogD (pH = 7.4): 2.2189617
• Log P: 2.2189796
• 摩尔折射率: 106.7222 cm^3
• 极化性: 37.557743 Å^3
• 极化表面积: 64.86 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: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.77
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 4