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

• ChemBase编号: 693356
• 分子式: C20H33N5O3S
• 平均质量: 423.57272
• 单一同位素质量: 423.23041094
• SMILES: c1(n(c(cn1)CN(Cc1n(ccn1)C)C(C)C)CC1OCCC1)S(=O)(=O)CCC
• Canonical SMILES: CCCS(=O)(=O)c1ncc(n1CC1CCCO1)CN(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C20H33N5O3S/c1-5-11-29(26,27)20-22-12-17(25(20)14-18-7-6-10-28-18)13-24(16(2)3)15-19-21-8-9-23(19)4/h8-9,12,16,18H,5-7,10-11,13-15H2,1-4H3
• InChIKey: JZQIGTKSRRQMQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methyl-1H-imidazol-2-yl)methyl]({[1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)-1H-imidazol-5-yl]methyl})(propan-2-yl)amine
• IUPAC传统名: isopropyl[(1-methylimidazol-2-yl)methyl]{[3-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)imidazol-4-yl]methyl}amine
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-{[2-(propylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-2-propanamine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0226079
• LogD (pH = 7.4): 1.5720735
• Log P: 1.5907454
• 摩尔折射率: 114.2094 cm^3
• 极化性: 44.839394 Å^3
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 10

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.33
• LOG S: -0.76
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 7