{[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)(oxan-2-ylmethyl)amine

• ChemBase编号: 335528
• 分子式: C21H37N3O4S
• 平均质量: 427.60118
• 单一同位素质量: 427.25047768
• SMILES: c1(S(=O)(=O)C2CCCCCC2)n(c(cn1)CN(CC1OCCCC1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)C1CCCCCC1)CN(CC1CCCCO1)C
• InChI: InChI=1S/C21H37N3O4S/c1-23(17-19-9-7-8-13-28-19)16-18-15-22-21(24(18)12-14-27-2)29(25,26)20-10-5-3-4-6-11-20/h15,19-20H,3-14,16-17H2,1-2H3
• InChIKey: LMJWWAWLKMRMNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)(oxan-2-ylmethyl)amine
• IUPAC传统名: {[2-(cycloheptanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)(oxan-2-ylmethyl)amine
• 别名: 1-[2-(cycloheptylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine

理论计算性质

JChem

• 摩尔折射率: 115.155 cm^3
• 极化性: 45.83846 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.348795
• LogD (pH = 7.4): 2.817895
• Log P: 2.828808

Provided by Chembridge

• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 0
• Log P: 3.06
• LOG S: -0.6