(1S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-(1H-imidazol-4-yl)ethan-1-amine

• ChemBase编号: 387921
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c1(n(nc(n1)C)c1cc2c(OCCO2)cc1)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: Cc1nn(c(n1)[C@H](Cc1c[nH]cn1)N)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H18N6O2/c1-10-20-16(13(17)6-11-8-18-9-19-11)22(21-10)12-2-3-14-15(7-12)24-5-4-23-14/h2-3,7-9,13H,4-6,17H2,1H3,(H,18,19)/t13-/m0/s1
• InChIKey: NXXLZSSOKOJFCF-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-(1H-imidazol-4-yl)ethan-1-amine
• IUPAC传统名: (1S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]-2-(1H-imidazol-4-yl)ethanamine
• 别名: (1S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-(1H-imidazol-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.331789
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.348139
• LogD (pH = 7.4): -0.06382862
• Log P: 0.6342023
• 摩尔折射率: 88.4659 cm^3
• 极化性: 34.1418 Å^3
• 极化表面积: 103.87 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: 6
• 质子供体: 2
• Log P: 0.59
• LOG S: -1.08
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 4