N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 829373
• 分子式: C26H27N5O3S
• 平均质量: 489.58928
• 单一同位素质量: 489.18346075
• SMILES: n1(c(nnc1CNC(=O)c1c(noc1C)c1ccccc1)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C26H27N5O3S/c1-18-23(24(30-34-18)20-11-6-3-7-12-20)25(32)27-15-22-28-29-26(35-17-21-13-8-14-33-21)31(22)16-19-9-4-2-5-10-19/h2-7,9-12,21H,8,13-17H2,1H3,(H,27,32)
• InChIKey: MPSVYOGVDGFYBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.679599
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7829552
• LogD (pH = 7.4): 3.7829819
• Log P: 3.7829823
• 摩尔折射率: 138.699 cm^3
• 极化性: 52.83457 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.96
• LOG S: -7.41
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 9