[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl][(3-methoxyphenyl)methyl]methylamine

• ChemBase编号: 694513
• 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(Cc1cc(OC)ccc1)C)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC1CCC1)CN(Cc1cccc(c1)OC)C
• InChI: InChI=1S/C22H33N3O3S/c1-4-5-12-25-20(14-23-22(25)29(26,27)17-18-8-6-9-18)16-24(2)15-19-10-7-11-21(13-19)28-3/h7,10-11,13-14,18H,4-6,8-9,12,15-17H2,1-3H3
• InChIKey: BJMPJYXXWOYXHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3432276
• LogD (pH = 7.4): 3.724583
• Log P: 3.7324443
• 摩尔折射率: 117.216 cm^3
• 极化性: 46.219677 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: -2.36
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8