methyl({[1-(2-methylpropyl)-2-(oxolan-2-ylmethanesulfonyl)-1H-imidazol-5-yl]methyl})(thiophen-2-ylmethyl)amine

• ChemBase编号: 618873
• 分子式: C19H29N3O3S2
• 平均质量: 411.58186
• 单一同位素质量: 411.1650338
• SMILES: c1(S(=O)(=O)CC2OCCC2)n(c(cn1)CN(Cc1sccc1)C)CC(C)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)CC1CCCO1)CN(Cc1cccs1)C)C
• InChI: InChI=1S/C19H29N3O3S2/c1-15(2)11-22-16(12-21(3)13-18-7-5-9-26-18)10-20-19(22)27(23,24)14-17-6-4-8-25-17/h5,7,9-10,15,17H,4,6,8,11-14H2,1-3H3
• InChIKey: ZOTXQSBWHJXDKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(2-methylpropyl)-2-(oxolan-2-ylmethanesulfonyl)-1H-imidazol-5-yl]methyl})(thiophen-2-ylmethyl)amine
• IUPAC传统名: methyl({[3-(2-methylpropyl)-2-(oxolan-2-ylmethanesulfonyl)imidazol-4-yl]methyl})(thiophen-2-ylmethyl)amine
• 别名: ({1-isobutyl-2-[(tetrahydro-2-furanylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl(2-thienylmethyl)amine

理论计算性质

JChem

• Acid pKa: 18.208725
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4495401
• LogD (pH = 7.4): 2.9063962
• Log P: 2.9168441
• 摩尔折射率: 108.8114 cm^3
• 极化性: 43.07701 Å^3
• 极化表面积: 64.43 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: 3.17
• LOG S: -1.58
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8