N-methyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 785081
• 分子式: C18H18N6O3S
• 平均质量: 398.43892
• 单一同位素质量: 398.11610947
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N(Cc1n(cnn1)C)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)N(Cc1nncn1C)C
• InChI: InChI=1S/C18H18N6O3S/c1-11-20-13-6-12(4-5-15(13)28-11)26-9-17-21-14(8-27-17)18(25)23(2)7-16-22-19-10-24(16)3/h4-6,8,10H,7,9H2,1-3H3
• InChIKey: KFWIIPLTLOCADM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• 别名: N-methyl-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.44133902
• LogD (pH = 7.4): 0.44459125
• Log P: 0.4446329
• 摩尔折射率: 103.1887 cm^3
• 极化性: 39.353603 Å^3
• 极化表面积: 99.17 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: 7
• 质子供体: 0
• Log P: -0.86
• LOG S: -2.68
• 极化表面积: 99.17 Å^2
• 可自由旋转的化学键: 6