N-methyl-N-{3-[2-(2-methyl-1,3-oxazol-4-yl)-1H-imidazol-1-yl]propyl}aniline

• ChemBase编号: 475929
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(c2n(ccn2)CCCN(c2ccccc2)C)nc(oc1)C
• Canonical SMILES: Cc1occ(n1)c1nccn1CCCN(c1ccccc1)C
• InChI: InChI=1S/C17H20N4O/c1-14-19-16(13-22-14)17-18-9-12-21(17)11-6-10-20(2)15-7-4-3-5-8-15/h3-5,7-9,12-13H,6,10-11H2,1-2H3
• InChIKey: NQSLIJSPTQNBPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{3-[2-(2-methyl-1,3-oxazol-4-yl)-1H-imidazol-1-yl]propyl}aniline
• IUPAC传统名: N-methyl-N-{3-[2-(2-methyl-1,3-oxazol-4-yl)imidazol-1-yl]propyl}aniline
• 别名: N-methyl-N-{3-[2-(2-methyl-1,3-oxazol-4-yl)-1H-imidazol-1-yl]propyl}aniline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2273328
• LogD (pH = 7.4): 2.5191343
• Log P: 2.523753
• 摩尔折射率: 97.1722 cm^3
• 极化性: 33.18916 Å^3
• 极化表面积: 47.09 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: 3
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.67
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6