(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}amine

• ChemBase编号: 687350
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CN(Cc1c(ccs1)C)CCOC
• Canonical SMILES: COCCN(Cc1nc2c(n1C(C)C)cccc2)Cc1sccc1C
• InChI: InChI=1S/C20H27N3OS/c1-15(2)23-18-8-6-5-7-17(18)21-20(23)14-22(10-11-24-4)13-19-16(3)9-12-25-19/h5-9,12,15H,10-11,13-14H2,1-4H3
• InChIKey: LJWSTAWMDHHRCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}amine
• IUPAC传统名: [(1-isopropyl-1,3-benzodiazol-2-yl)methyl](2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amine
• 别名: N-[(1-isopropyl-1H-benzimidazol-2-yl)methyl]-2-methoxy-N-[(3-methyl-2-thienyl)methyl]ethanamine

理论计算性质

JChem

• LogD (pH = 5.5): 2.673047
• LogD (pH = 7.4): 4.161597
• Log P: 4.3749266
• 摩尔折射率: 104.4895 cm^3
• 极化性: 41.53167 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0

Provided by Chembridge

• Log P: 4.17
• LOG S: -4.36
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 0