N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 651197
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n1(c2cc(C(=O)NCc3c(cc4c(c3)CCC4)OC)ccc2)cnnc1
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C20H20N4O2/c1-26-19-10-15-5-2-4-14(15)8-17(19)11-21-20(25)16-6-3-7-18(9-16)24-12-22-23-13-24/h3,6-10,12-13H,2,4-5,11H2,1H3,(H,21,25)
• InChIKey: QIVMEDPRFRZHHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.160281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4246266
• LogD (pH = 7.4): 2.4247606
• Log P: 2.4247625
• 摩尔折射率: 112.1547 cm^3
• 极化性: 37.95338 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.38
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5