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

• ChemBase编号: 316714
• 分子式: C19H29N3O4S
• 平均质量: 395.51626
• 单一同位素质量: 395.18787742
• SMILES: c1(S(=O)(=O)CC2OCCC2)n(c(cn1)CN(Cc1occc1)C)CC(C)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)CC1CCCO1)CN(Cc1ccco1)C)C
• InChI: InChI=1S/C19H29N3O4S/c1-15(2)11-22-16(12-21(3)13-17-6-4-8-25-17)10-20-19(22)27(23,24)14-18-7-5-9-26-18/h4,6,8,10,15,18H,5,7,9,11-14H2,1-3H3
• InChIKey: XHKLUHSRJXRVKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.208723
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.864689
• LogD (pH = 7.4): 2.0610323
• Log P: 2.0642095
• 摩尔折射率: 104.3124 cm^3
• 极化性: 41.294575 Å^3
• 极化表面积: 77.57 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: 7
• 质子供体: 0
• Log P: 2.7
• LOG S: -0.83
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 8