N-[(4-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 318805
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(Cc1ccc(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1cn2c(n1)scc2)CC1CCCO1
• InChI: InChI=1S/C19H21N3O3S/c1-24-15-6-4-14(5-7-15)11-22(12-16-3-2-9-25-16)18(23)17-13-21-8-10-26-19(21)20-17/h4-8,10,13,16H,2-3,9,11-12H2,1H3
• InChIKey: ZHCSDANOTAIOOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-(4-methoxybenzyl)-N-(tetrahydro-2-furanylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4624527
• LogD (pH = 7.4): 2.462484
• Log P: 2.4624844
• 摩尔折射率: 111.3427 cm^3
• 极化性: 37.972137 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.18
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6