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

• ChemBase编号: 339708
• 分子式: C24H35N3O3S
• 平均质量: 445.618
• 单一同位素质量: 445.239913
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(CC1CC1)CC1OCCC1)CCc1ccccc1
• Canonical SMILES: CC(S(=O)(=O)c1ncc(n1CCc1ccccc1)CN(CC1CCCO1)CC1CC1)C
• InChI: InChI=1S/C24H35N3O3S/c1-19(2)31(28,29)24-25-15-22(27(24)13-12-20-7-4-3-5-8-20)17-26(16-21-10-11-21)18-23-9-6-14-30-23/h3-5,7-8,15,19,21,23H,6,9-14,16-18H2,1-2H3
• InChIKey: WGJVNDKQDFGMBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6879768
• LogD (pH = 7.4): 3.6996357
• Log P: 3.7544703
• 摩尔折射率: 124.3723 cm^3
• 极化性: 49.116543 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: 4.16
• LOG S: -2.19
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 10