N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 829030
• 分子式: C21H22N4O3S
• 平均质量: 410.48938
• 单一同位素质量: 410.14126158
• SMILES: c12nc(cn1CCS2)CNC(=O)c1noc(c1)COc1cc2c(cc1)CCCC2
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)CCCC2)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C21H22N4O3S/c26-20(22-11-16-12-25-7-8-29-21(25)23-16)19-10-18(28-24-19)13-27-17-6-5-14-3-1-2-4-15(14)9-17/h5-6,9-10,12H,1-4,7-8,11,13H2,(H,22,26)
• InChIKey: OEZAEXIKOAVQHA-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}-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.014662
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.487386
• LogD (pH = 7.4): 3.5288565
• Log P: 3.529423
• 摩尔折射率: 111.9469 cm^3
• 极化性: 41.969322 Å^3
• 极化表面积: 82.18 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: 6
• 质子供体: 1
• Log P: 3.35
• LOG S: -6.61
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6