{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}[(4-ethylphenyl)methyl]methylamine

• ChemBase编号: 575062
• 分子式: C21H31N3O3S
• 平均质量: 405.55414
• 单一同位素质量: 405.20861287
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1ccc(cc1)CC)C)CCOC
• Canonical SMILES: CCc1ccc(cc1)CN(Cc1cnc(n1CCOC)S(=O)(=O)CC1CC1)C
• InChI: InChI=1S/C21H31N3O3S/c1-4-17-5-7-18(8-6-17)14-23(2)15-20-13-22-21(24(20)11-12-27-3)28(25,26)16-19-9-10-19/h5-8,13,19H,4,9-12,14-16H2,1-3H3
• InChIKey: BKCFYLRZHNFYIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}[(4-ethylphenyl)methyl]methylamine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}[(4-ethylphenyl)methyl]methylamine
• 别名: 1-[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-(4-ethylbenzyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4661124
• LogD (pH = 7.4): 3.018208
• Log P: 3.0326624
• 摩尔折射率: 112.9639 cm^3
• 极化性: 44.318317 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.13
• LOG S: -2.05
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9