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

• ChemBase编号: 736298
• 分子式: C18H18ClN3O3S
• 平均质量: 391.87182
• 单一同位素质量: 391.07574013
• SMILES: n12c(C(=O)N(CC3OCCOC3)C)csc1nc(c2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1cn2c(n1)scc2C(=O)N(CC1COCCO1)C
• InChI: InChI=1S/C18H18ClN3O3S/c1-21(8-14-10-24-6-7-25-14)17(23)16-11-26-18-20-15(9-22(16)18)12-2-4-13(19)5-3-12/h2-5,9,11,14H,6-8,10H2,1H3
• InChIKey: WXPOPSHXDMRFQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4410503
• LogD (pH = 7.4): 2.4426355
• Log P: 2.4426558
• 摩尔折射率: 111.6189 cm^3
• 极化性: 39.377544 Å^3
• 极化表面积: 56.07 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: 0
• Log P: 2.43
• LOG S: -4.14
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4