2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4,5-dimethyl-1H-imidazol-1-yl)methyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 850435
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(n(nc(n1)CC(=O)N)c1cc2c(OCCO2)cc1)Cn1c(c(nc1)C)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)Cn1cnc(c1C)C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H20N6O3/c1-11-12(2)23(10-20-11)9-18-21-17(8-16(19)25)22-24(18)13-3-4-14-15(7-13)27-6-5-26-14/h3-4,7,10H,5-6,8-9H2,1-2H3,(H2,19,25)
• InChIKey: KCTDOWSZNWEHSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4,5-dimethyl-1H-imidazol-1-yl)methyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4,5-dimethylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4,5-dimethyl-1H-imidazol-1-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.202716
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.48119405
• LogD (pH = 7.4): 0.4534579
• Log P: 0.6108609
• 摩尔折射率: 98.8742 cm^3
• 极化性: 37.457897 Å^3
• 极化表面积: 110.08 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: 6
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.59
• 极化表面积: 110.08 Å^2
• 可自由旋转的化学键: 5