N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 562220
• 分子式: C18H18N4O4S
• 平均质量: 386.42492
• 单一同位素质量: 386.10487608
• SMILES: c12nc(cn1CCS2)CNC(=O)c1nc(oc1)COc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C18H18N4O4S/c1-24-13-3-2-4-14(7-13)25-11-16-21-15(10-26-16)17(23)19-8-12-9-22-5-6-27-18(22)20-12/h2-4,7,9-10H,5-6,8,11H2,1H3,(H,19,23)
• InChIKey: ACAPTNMBKVWALL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[(3-methoxyphenoxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.047363
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6079719
• LogD (pH = 7.4): 1.6494431
• Log P: 1.6500088
• 摩尔折射率: 99.6448 cm^3
• 极化性: 38.046124 Å^3
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.85
• LOG S: -4.52
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6