{7-[3-(4H-1,2,4-triazol-4-yl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase编号: 385230
• 分子式: C17H16N4O
• 平均质量: 292.33514
• 单一同位素质量: 292.13241115
• SMILES: c12OC(Cc2cccc1c1cc(n2cnnc2)ccc1)CN
• Canonical SMILES: NCC1Cc2c(O1)c(ccc2)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C17H16N4O/c18-9-15-8-13-4-2-6-16(17(13)22-15)12-3-1-5-14(7-12)21-10-19-20-11-21/h1-7,10-11,15H,8-9,18H2
• InChIKey: MVDCLUDPRFEIIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {7-[3-(4H-1,2,4-triazol-4-yl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {7-[3-(1,2,4-triazol-4-yl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: ({7-[3-(4H-1,2,4-triazol-4-yl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3974422
• LogD (pH = 7.4): -0.31197822
• Log P: 1.5681845
• 摩尔折射率: 96.7516 cm^3
• 极化性: 34.446163 Å^3
• 极化表面积: 65.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -1.77
• 极化表面积: 65.96 Å^2
• 可自由旋转的化学键: 3