(furan-2-ylmethyl)(methyl){[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}amine

• ChemBase编号: 583021
• 分子式: C21H27N3O3S
• 平均质量: 401.52238
• 单一同位素质量: 401.17731274
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(Cc1occc1)C)CCc1ccccc1
• Canonical SMILES: CN(Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C)Cc1ccco1
• InChI: InChI=1S/C21H27N3O3S/c1-17(2)28(25,26)21-22-14-19(15-23(3)16-20-10-7-13-27-20)24(21)12-11-18-8-5-4-6-9-18/h4-10,13-14,17H,11-12,15-16H2,1-3H3
• InChIKey: WVTZONKFNKWYKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1405604
• LogD (pH = 7.4): 3.3368478
• Log P: 3.3400238
• 摩尔折射率: 111.1791 cm^3
• 极化性: 43.448147 Å^3
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.46
• LOG S: -1.85
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 8