[(dimethyl-1,2-oxazol-4-yl)methyl](methyl){[5-methyl-1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 637326
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(c(onc1C)C)CN(Cc1n(c(cc1)C)c1cnccc1)C
• Canonical SMILES: CN(Cc1c(C)noc1C)Cc1ccc(n1c1cccnc1)C
• InChI: InChI=1S/C18H22N4O/c1-13-7-8-17(22(13)16-6-5-9-19-10-16)11-21(4)12-18-14(2)20-23-15(18)3/h5-10H,11-12H2,1-4H3
• InChIKey: SRYQUEWLBADHMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl){[5-methyl-1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl){[5-methyl-1-(pyridin-3-yl)pyrrol-2-yl]methyl}amine
• 别名: 1-(3,5-dimethylisoxazol-4-yl)-N-methyl-N-[(5-methyl-1-pyridin-3-yl-1H-pyrrol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.04044694
• LogD (pH = 7.4): 1.8551617
• Log P: 2.1980011
• 摩尔折射率: 103.0192 cm^3
• 极化性: 35.328976 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.56
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5