N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)methyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 791805
• 分子式: C25H28N6O3S
• 平均质量: 492.59322
• 单一同位素质量: 492.19435979
• SMILES: n1(c(nnc1CNC(=O)c1c(noc1C)c1ccccc1)SCCN(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)c2c(C)onc2c2ccccc2)nnc1SCCN(C)C
• InChI: InChI=1S/C25H28N6O3S/c1-17-22(23(29-34-17)18-9-6-5-7-10-18)24(32)26-16-21-27-28-25(35-14-13-30(2)3)31(21)19-11-8-12-20(15-19)33-4/h5-12,15H,13-14,16H2,1-4H3,(H,26,32)
• InChIKey: PSRVGXFJJHJHTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)methyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl)methyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• 别名: N-{[5-{[2-(dimethylamino)ethyl]thio}-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-5-methyl-3-phenyl-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.66552
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3628054
• LogD (pH = 7.4): 2.1272717
• Log P: 3.1588519
• 摩尔折射率: 150.4109 cm^3
• 极化性: 53.98887 Å^3
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.99
• LOG S: -4.59
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 8