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

• ChemBase编号: 385222
• 分子式: C22H22N4O3S
• 平均质量: 422.50008
• 单一同位素质量: 422.14126158
• SMILES: c12n(cc(n1)CNC(=O)c1noc(c1)COc1cc3c(cc1)CCCC3)cc(s2)C
• Canonical SMILES: Cc1cn2c(s1)nc(c2)CNC(=O)c1noc(c1)COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C22H22N4O3S/c1-14-11-26-12-17(24-22(26)30-14)10-23-21(27)20-9-19(29-25-20)13-28-18-7-6-15-4-2-3-5-16(15)8-18/h6-9,11-12H,2-5,10,13H2,1H3,(H,23,27)
• InChIKey: UGMSUMCBHBVIQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.996761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9854074
• LogD (pH = 7.4): 4.008513
• Log P: 4.008826
• 摩尔折射率: 126.1397 cm^3
• 极化性: 42.632977 Å^3
• 极化表面积: 81.66 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: 4.2
• LOG S: -7.03
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 6