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

• ChemBase编号: 622721
• 分子式: C23H24N4O4S
• 平均质量: 452.52606
• 单一同位素质量: 452.15182627
• SMILES: n1(c(nnc1CNC(=O)c1cc2c(OCO2)cc1)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C23H24N4O4S/c28-22(17-8-9-19-20(11-17)31-15-30-19)24-12-21-25-26-23(32-14-18-7-4-10-29-18)27(21)13-16-5-2-1-3-6-16/h1-3,5-6,8-9,11,18H,4,7,10,12-15H2,(H,24,28)
• InChIKey: CYODOZVUDNGWLC-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)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-({4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.43288
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8090072
• LogD (pH = 7.4): 2.8090332
• Log P: 2.8090334
• 摩尔折射率: 123.11 cm^3
• 极化性: 46.623894 Å^3
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.57
• LOG S: -4.89
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 8