N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(1H-1,2,4-triazol-1-yl)acetamide

• ChemBase编号: 572710
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: n1cnn(CC(=O)NCc2cc3c(OC(C3)(C)C)cc2)c1
• Canonical SMILES: O=C(Cn1cncn1)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C15H18N4O2/c1-15(2)6-12-5-11(3-4-13(12)21-15)7-17-14(20)8-19-10-16-9-18-19/h3-5,9-10H,6-8H2,1-2H3,(H,17,20)
• InChIKey: JZOOKXXORWWBQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-(1,2,4-triazol-1-yl)acetamide
• 别名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(1H-1,2,4-triazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.69999
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9129404
• LogD (pH = 7.4): 0.91314244
• Log P: 0.91314507
• 摩尔折射率: 90.3814 cm^3
• 极化性: 29.830214 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.13
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4