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

• ChemBase编号: 534821
• 分子式: C23H26N4O3S
• 平均质量: 438.54254
• 单一同位素质量: 438.17256171
• SMILES: n1(c(nnc1CNC(=O)c1ccc(cc1)OC)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C23H26N4O3S/c1-29-19-11-9-18(10-12-19)22(28)24-14-21-25-26-23(31-16-20-8-5-13-30-20)27(21)15-17-6-3-2-4-7-17/h2-4,6-7,9-12,20H,5,8,13-16H2,1H3,(H,24,28)
• InChIKey: REYZXQMDRDTAER-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)-4-methoxybenzamide
• IUPAC传统名: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-4-methoxybenzamide
• 别名: N-({4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.887724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0281024
• LogD (pH = 7.4): 3.0281284
• Log P: 3.0281286
• 摩尔折射率: 123.8063 cm^3
• 极化性: 46.6524 Å^3
• 极化表面积: 78.27 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: 6
• 质子供体: 1
• Log P: 1.99
• LOG S: -5.27
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 8