N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 673838
• 分子式: C22H22N6O3S
• 平均质量: 450.51348
• 单一同位素质量: 450.14740959
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N(Cc1nc2c(s1)CCCC2)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C22H22N6O3S/c1-27(11-21-25-18-4-2-3-5-20(18)32-21)22(29)19-10-17(31-26-19)12-30-16-8-6-15(7-9-16)28-14-23-13-24-28/h6-10,13-14H,2-5,11-12H2,1H3
• InChIKey: IIGRLVXJOXZJRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8222737
• LogD (pH = 7.4): 2.8227713
• Log P: 2.8227777
• 摩尔折射率: 120.6334 cm^3
• 极化性: 45.048016 Å^3
• 极化表面积: 99.17 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: 8
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.66
• 极化表面积: 99.17 Å^2
• 可自由旋转的化学键: 7