methyl({[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl})(oxan-2-ylmethyl)amine

• ChemBase编号: 489822
• 分子式: C19H35N3O3S
• 平均质量: 385.5645
• 单一同位素质量: 385.239913
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(CC1OCCCC1)C)CCC(C)C
• Canonical SMILES: CC(CCn1c(cnc1S(=O)(=O)C(C)C)CN(CC1CCCCO1)C)C
• InChI: InChI=1S/C19H35N3O3S/c1-15(2)9-10-22-17(12-20-19(22)26(23,24)16(3)4)13-21(5)14-18-8-6-7-11-25-18/h12,15-16,18H,6-11,13-14H2,1-5H3
• InChIKey: MCIMTZDDMVXQST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.533872
• LogD (pH = 7.4): 3.0052445
• Log P: 3.0162456
• 摩尔折射率: 106.0859 cm^3
• 极化性: 42.17653 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: 3.51
• LOG S: -1.3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7