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

• ChemBase编号: 854327
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: n1(cnnc1)c1ccc(C(=O)NCc2cc3c(OC(C3)C)cc2)cc1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)CNC(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C19H18N4O2/c1-13-8-16-9-14(2-7-18(16)25-13)10-20-19(24)15-3-5-17(6-4-15)23-11-21-22-12-23/h2-7,9,11-13H,8,10H2,1H3,(H,20,24)
• InChIKey: OICCYSWZYBFTHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.440869
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8734044
• LogD (pH = 7.4): 1.8735387
• Log P: 1.8735404
• 摩尔折射率: 107.0019 cm^3
• 极化性: 36.188972 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: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.42
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4