methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]{[5-(oxan-2-yl)thiophen-2-yl]methyl}amine

• ChemBase编号: 492092
• 分子式: C18H27N3OS
• 平均质量: 333.49148
• 单一同位素质量: 333.1874835
• SMILES: s1c(ccc1CN(CCCc1n(ccn1)C)C)C1OCCCC1
• Canonical SMILES: CN(Cc1ccc(s1)C1CCCCO1)CCCc1nccn1C
• InChI: InChI=1S/C18H27N3OS/c1-20(11-5-7-18-19-10-12-21(18)2)14-15-8-9-17(23-15)16-6-3-4-13-22-16/h8-10,12,16H,3-7,11,13-14H2,1-2H3
• InChIKey: KMKGESLSCHCURV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]{[5-(oxan-2-yl)thiophen-2-yl]methyl}amine
• IUPAC传统名: methyl[3-(1-methylimidazol-2-yl)propyl]{[5-(oxan-2-yl)thiophen-2-yl]methyl}amine
• 别名: N-methyl-3-(1-methyl-1H-imidazol-2-yl)-N-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]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): -0.8713818
• LogD (pH = 7.4): 1.3942534
• Log P: 3.174393
• 摩尔折射率: 95.8995 cm^3
• 极化性: 36.97194 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.64
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7