(but-2-yn-1-yl)[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl](furan-2-ylmethyl)amine

• ChemBase编号: 681346
• 分子式: C22H31N3O3S
• 平均质量: 417.56484
• 单一同位素质量: 417.20861287
• SMILES: c1(S(=O)(=O)CC2CCC2)n(c(cn1)CN(Cc1occc1)CC#CC)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC1CCC1)CN(Cc1ccco1)CC#CC
• InChI: InChI=1S/C22H31N3O3S/c1-3-5-12-24(17-21-11-8-14-28-21)16-20-15-23-22(25(20)13-6-4-2)29(26,27)18-19-9-7-10-19/h8,11,14-15,19H,4,6-7,9-10,12-13,16-18H2,1-2H3
• InChIKey: QZROQJSULNXWCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (but-2-yn-1-yl)[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl](furan-2-ylmethyl)amine
• IUPAC传统名: but-2-yn-1-yl[(3-butyl-2-cyclobutylmethanesulfonylimidazol-4-yl)methyl](furan-2-ylmethyl)amine
• 别名: ({1-butyl-2-[(cyclobutylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)2-butyn-1-yl(2-furylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.973913
• LogD (pH = 7.4): 4.0143347
• Log P: 4.0148754
• 摩尔折射率: 116.2247 cm^3
• 极化性: 45.00186 Å^3
• 极化表面积: 68.34 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: 6
• 质子供体: 0
• Log P: 4.77
• LOG S: -2.89
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 10