ethyl({[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 389393
• 分子式: C20H32N4O3S
• 平均质量: 408.55808
• 单一同位素质量: 408.2195119
• SMILES: c1(S(=O)(=O)CCC(C)C)n(c(cn1)CN(Cc1ccncc1)CC)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CCC(C)C)CN(Cc1ccncc1)CC
• InChI: InChI=1S/C20H32N4O3S/c1-5-23(15-18-6-9-21-10-7-18)16-19-14-22-20(24(19)11-12-27-4)28(25,26)13-8-17(2)3/h6-7,9-10,14,17H,5,8,11-13,15-16H2,1-4H3
• InChIKey: HFVQDNJOBSPNQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: ethyl({[3-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)imidazol-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: N-({1-(2-methoxyethyl)-2-[(3-methylbutyl)sulfonyl]-1H-imidazol-5-yl}methyl)-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6402406
• LogD (pH = 7.4): 2.0358474
• Log P: 2.0441487
• 摩尔折射率: 112.3936 cm^3
• 极化性: 44.230984 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.15
• LOG S: -0.43
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 9