methyl[3-(1-methyl-1H-imidazol-2-yl)propyl][(3-phenyl-1,2-oxazol-5-yl)methyl]amine

• ChemBase编号: 459713
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: n1c(cc(o1)CN(CCCc1n(ccn1)C)C)c1ccccc1
• Canonical SMILES: CN(Cc1onc(c1)c1ccccc1)CCCc1nccn1C
• InChI: InChI=1S/C18H22N4O/c1-21(11-6-9-18-19-10-12-22(18)2)14-16-13-17(20-23-16)15-7-4-3-5-8-15/h3-5,7-8,10,12-13H,6,9,11,14H2,1-2H3
• InChIKey: WUJKIAAJWJSOAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(1-methyl-1H-imidazol-2-yl)propyl][(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: methyl[3-(1-methylimidazol-2-yl)propyl][(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• 别名: N-methyl-3-(1-methyl-1H-imidazol-2-yl)-N-[(3-phenylisoxazol-5-yl)methyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2883211
• LogD (pH = 7.4): 1.214421
• Log P: 2.6607842
• 摩尔折射率: 91.9299 cm^3
• 极化性: 36.106064 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -1.84
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 7