{[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)[(3-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 443178
• 分子式: C17H25N3O3S2
• 平均质量: 383.5287
• 单一同位素质量: 383.13373368
• SMILES: c1(n(c(cn1)CN(Cc1c(ccs1)C)C)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)Cc1sccc1C
• InChI: InChI=1S/C17H25N3O3S2/c1-13-6-8-24-16(13)12-19(2)10-14-9-18-17(25(3,21)22)20(14)11-15-5-4-7-23-15/h6,8-9,15H,4-5,7,10-12H2,1-3H3
• InChIKey: ICEKZXVJJOXNDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)[(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: {[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(methyl)[(3-methylthiophen-2-yl)methyl]amine
• 别名: N-methyl-1-[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]-N-[(3-methyl-2-thienyl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 19.310139
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3731816
• LogD (pH = 7.4): 2.0146222
• Log P: 2.0337732
• 摩尔折射率: 100.605 cm^3
• 极化性: 39.32665 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.69
• LOG S: -0.35
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6