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

• ChemBase编号: 477998
• 分子式: C18H22N4O4S
• 平均质量: 390.45668
• 单一同位素质量: 390.1361762
• SMILES: n1(c(nnc1CCNC(=O)c1cc2c(OCO2)cc1)SCC1OCCC1)C
• Canonical SMILES: Cn1c(CCNC(=O)c2ccc3c(c2)OCO3)nnc1SCC1CCCO1
• InChI: InChI=1S/C18H22N4O4S/c1-22-16(20-21-18(22)27-10-13-3-2-8-24-13)6-7-19-17(23)12-4-5-14-15(9-12)26-11-25-14/h4-5,9,13H,2-3,6-8,10-11H2,1H3,(H,19,23)
• InChIKey: VWLWTSRGYBYQJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.614564
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3215171
• LogD (pH = 7.4): 1.3215723
• Log P: 1.3215731
• 摩尔折射率: 103.1968 cm^3
• 极化性: 38.91964 Å^3
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.09
• LOG S: -4.79
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 7