[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl][(2-methoxyphenyl)methyl]methylamine

• ChemBase编号: 388559
• 分子式: C22H33N3O3S
• 平均质量: 419.58072
• 单一同位素质量: 419.22426293
• SMILES: c1(S(=O)(=O)CC2CCC2)n(c(cn1)CN(Cc1c(OC)cccc1)C)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC1CCC1)CN(Cc1ccccc1OC)C
• InChI: InChI=1S/C22H33N3O3S/c1-4-5-13-25-20(14-23-22(25)29(26,27)17-18-9-8-10-18)16-24(2)15-19-11-6-7-12-21(19)28-3/h6-7,11-12,14,18H,4-5,8-10,13,15-17H2,1-3H3
• InChIKey: KXSJJIRWUSRQEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl][(2-methoxyphenyl)methyl]methylamine
• IUPAC传统名: [(3-butyl-2-cyclobutylmethanesulfonylimidazol-4-yl)methyl][(2-methoxyphenyl)methyl]methylamine
• 别名: ({1-butyl-2-[(cyclobutylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)(2-methoxybenzyl)methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5562246
• LogD (pH = 7.4): 3.7297163
• Log P: 3.7324443
• 摩尔折射率: 117.216 cm^3
• 极化性: 46.219883 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: 4.38
• LOG S: -2.55
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8