(dicyclopropylmethyl)({[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase编号: 683693
• 分子式: C22H31N3O2S
• 平均质量: 401.56544
• 单一同位素质量: 401.21369825
• SMILES: c1(n(c(cn1)CN(C(C1CC1)C1CC1)C)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN(C(C1CC1)C1CC1)C
• InChI: InChI=1S/C22H31N3O2S/c1-3-28(26,27)22-23-15-20(25(22)14-13-17-7-5-4-6-8-17)16-24(2)21(18-9-10-18)19-11-12-19/h4-8,15,18-19,21H,3,9-14,16H2,1-2H3
• InChIKey: ORHHOYBOVKCORY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (dicyclopropylmethyl)({[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: (dicyclopropylmethyl)({[2-(ethanesulfonyl)-3-(2-phenylethyl)imidazol-4-yl]methyl})methylamine
• 别名: (dicyclopropylmethyl){[2-(ethylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}methylamine

理论计算性质

JChem

• Acid pKa: 19.79306
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7129486
• LogD (pH = 7.4): 3.3066618
• Log P: 3.6074615
• 摩尔折射率: 113.394 cm^3
• 极化性: 44.73969 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.93
• LOG S: -2.04
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 9