{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)(2-methylprop-2-en-1-yl)amine

• ChemBase编号: 603536
• 分子式: C18H29N3O3S
• 平均质量: 367.50616
• 单一同位素质量: 367.1929628
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(CC(=C)C)C)CC1OCCC1
• Canonical SMILES: CC(=C)CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1)C
• InChI: InChI=1S/C18H29N3O3S/c1-14(2)10-20(3)11-16-9-19-18(25(22,23)13-15-6-7-15)21(16)12-17-5-4-8-24-17/h9,15,17H,1,4-8,10-13H2,2-3H3
• InChIKey: OUOLPXNTTNUXOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)(2-methylprop-2-en-1-yl)amine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(methyl)(2-methylprop-2-en-1-yl)amine
• 别名: N-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-N,2-dimethyl-2-propen-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2270411
• LogD (pH = 7.4): 1.7760646
• Log P: 1.7903749
• 摩尔折射率: 99.365 cm^3
• 极化性: 39.370983 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: 1.97
• LOG S: -0.93
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9