{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(methyl)[2-(oxan-4-yl)ethyl]amine

• ChemBase编号: 608663
• 分子式: C23H35N3O3S
• 平均质量: 433.6073
• 单一同位素质量: 433.239913
• SMILES: c1(n(c(cn1)CN(CCC1CCOCC1)C)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN(CCC1CCOCC1)C
• InChI: InChI=1S/C23H35N3O3S/c1-3-30(27,28)23-24-18-22(19-25(2)15-11-21-12-16-29-17-13-21)26(23)14-7-10-20-8-5-4-6-9-20/h4-6,8-9,18,21H,3,7,10-17,19H2,1-2H3
• InChIKey: XWTXALRQVHTNPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(methyl)[2-(oxan-4-yl)ethyl]amine
• IUPAC传统名: {[2-(ethanesulfonyl)-3-(3-phenylpropyl)imidazol-4-yl]methyl}(methyl)[2-(oxan-4-yl)ethyl]amine
• 别名: N-{[2-(ethylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(tetrahydro-2H-pyran-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 19.793201
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.047189
• LogD (pH = 7.4): 3.149334
• Log P: 3.2195103
• 摩尔折射率: 122.4123 cm^3
• 极化性: 48.004143 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: 3.36
• LOG S: -2.8
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 10