(cyclopropylmethyl)({[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl})propylamine

• ChemBase编号: 692206
• 分子式: C22H33N3O2S
• 平均质量: 403.58132
• 单一同位素质量: 403.22934831
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(CC1CC1)CCC)CCc1ccccc1
• Canonical SMILES: CCCN(Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C)CC1CC1
• InChI: InChI=1S/C22H33N3O2S/c1-4-13-24(16-20-10-11-20)17-21-15-23-22(28(26,27)18(2)3)25(21)14-12-19-8-6-5-7-9-19/h5-9,15,18,20H,4,10-14,16-17H2,1-3H3
• InChIKey: FQTLWJJOWHDPCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclopropylmethyl)({[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl})propylamine
• IUPAC传统名: (cyclopropylmethyl)({[3-(2-phenylethyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl})propylamine
• 别名: (cyclopropylmethyl){[2-(isopropylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}propylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4695113
• LogD (pH = 7.4): 3.984685
• Log P: 4.215212
• 摩尔折射率: 115.3902 cm^3
• 极化性: 45.46916 Å^3
• 极化表面积: 55.2 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: 5
• 质子供体: 0
• Log P: 4.54
• LOG S: -2.41
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8