{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine

• ChemBase编号: 841088
• 分子式: C19H27N5O3S
• 平均质量: 405.51438
• 单一同位素质量: 405.18346075
• SMILES: c1(n(c(cn1)CN(Cc1nc2c([nH]1)c(ccc2)C)C)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN(Cc1nc2c([nH]1)c(C)ccc2)C
• InChI: InChI=1S/C19H27N5O3S/c1-5-28(25,26)19-20-11-15(24(19)9-10-27-4)12-23(3)13-17-21-16-8-6-7-14(2)18(16)22-17/h6-8,11H,5,9-10,12-13H2,1-4H3,(H,21,22)
• InChIKey: MMCIDGNLJLTFGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC传统名: {[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]amine
• 别名: 1-[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-[(7-methyl-1H-benzimidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 11.864899
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1562729
• LogD (pH = 7.4): 1.5161701
• Log P: 1.5237491
• 摩尔折射率: 109.407 cm^3
• 极化性: 43.83853 Å^3
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.25
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 7