{[1-benzyl-2-(2-methoxyethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)(oxan-4-ylmethyl)amine

• ChemBase编号: 739400
• 分子式: C21H31N3O4S
• 平均质量: 421.55354
• 单一同位素质量: 421.20352749
• SMILES: c1(n(c(cn1)CN(CC1CCOCC1)C)Cc1ccccc1)S(=O)(=O)CCOC
• Canonical SMILES: COCCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(CC1CCOCC1)C
• InChI: InChI=1S/C21H31N3O4S/c1-23(15-19-8-10-28-11-9-19)17-20-14-22-21(29(25,26)13-12-27-2)24(20)16-18-6-4-3-5-7-18/h3-7,14,19H,8-13,15-17H2,1-2H3
• InChIKey: ZOGMYMCZTLRQBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-benzyl-2-(2-methoxyethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)(oxan-4-ylmethyl)amine
• IUPAC传统名: {[3-benzyl-2-(2-methoxyethanesulfonyl)imidazol-4-yl]methyl}(methyl)(oxan-4-ylmethyl)amine
• 别名: ({1-benzyl-2-[(2-methoxyethyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl(tetrahydro-2H-pyran-4-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 18.095694
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.27104184
• LogD (pH = 7.4): 1.588491
• Log P: 1.715882
• 摩尔折射率: 114.2596 cm^3
• 极化性: 45.10217 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.75
• LOG S: -0.47
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 9