1-(2-{3-[(4-methoxyphenyl)methyl]-1-methyl-1H-1,2,4-triazol-5-yl}ethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 789888
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCc1nc(nn1C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1nn(c(n1)CCn1c(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C20H21N5O2/c1-24-19(11-12-25-17-6-4-3-5-16(17)21-20(25)26)22-18(23-24)13-14-7-9-15(27-2)10-8-14/h3-10H,11-13H2,1-2H3,(H,21,26)
• InChIKey: XTDGOSMZOOXKGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[(4-methoxyphenyl)methyl]-1-methyl-1H-1,2,4-triazol-5-yl}ethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-(2-{5-[(4-methoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl}ethyl)-3H-1,3-benzodiazol-2-one
• 别名: 1-{2-[3-(4-methoxybenzyl)-1-methyl-1H-1,2,4-triazol-5-yl]ethyl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.913581
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4541266
• LogD (pH = 7.4): 3.4541783
• Log P: 3.4541802
• 摩尔折射率: 115.6367 cm^3
• 极化性: 38.598724 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.8
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 6