6-methyl-N,N-bis(1,3-oxazol-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 537452
• 分子式: C15H13N5O3S
• 平均质量: 343.36042
• 单一同位素质量: 343.0739103
• SMILES: c1(n2c(nc1C)scc2)C(=O)N(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)N(Cc1cocn1)Cc1cocn1
• InChI: InChI=1S/C15H13N5O3S/c1-10-13(20-2-3-24-15(20)18-10)14(21)19(4-11-6-22-8-16-11)5-12-7-23-9-17-12/h2-3,6-9H,4-5H2,1H3
• InChIKey: IEWNWJPGNHXVFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N,N-bis(1,3-oxazol-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: 6-methyl-N,N-bis(1,3-oxazol-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: 6-methyl-N,N-bis(1,3-oxazol-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3625239
• LogD (pH = 7.4): -0.36172298
• Log P: -0.36171275
• 摩尔折射率: 96.4528 cm^3
• 极化性: 31.59293 Å^3
• 极化表面积: 89.67 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: 6
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.52
• 极化表面积: 89.67 Å^2
• 可自由旋转的化学键: 5