1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 354321
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)NCCCc1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1COc2c(O1)cccc2)NCCCc1ccccc1
• InChI: InChI=1S/C21H22N4O3/c26-21(22-12-6-9-16-7-2-1-3-8-16)18-14-25(24-23-18)13-17-15-27-19-10-4-5-11-20(19)28-17/h1-5,7-8,10-11,14,17H,6,9,12-13,15H2,(H,22,26)
• InChIKey: AALONSYSNWBYRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.727514
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3127198
• LogD (pH = 7.4): 3.3127022
• Log P: 3.31272
• 摩尔折射率: 115.6067 cm^3
• 极化性: 39.896847 Å^3
• 极化表面积: 78.27 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: 6
• 质子供体: 1
• Log P: 2.97
• LOG S: -5.85
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7