1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-(2-hydroxyethyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 710981
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)N(C(C)C)CCO
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)CC1COc2c(O1)cccc2)C(C)C
• InChI: InChI=1S/C17H22N4O4/c1-12(2)21(7-8-22)17(23)14-10-20(19-18-14)9-13-11-24-15-5-3-4-6-16(15)25-13/h3-6,10,12-13,22H,7-9,11H2,1-2H3
• InChIKey: SLKJWPIMOWIMTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573004
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1619741
• LogD (pH = 7.4): 1.1619742
• Log P: 1.1619742
• 摩尔折射率: 101.9945 cm^3
• 极化性: 34.669827 Å^3
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.75
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 6