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

• ChemBase编号: 663093
• 分子式: C19H31N3O3S
• 平均质量: 381.53274
• 单一同位素质量: 381.20861287
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(CC(=C)C)CC)CC1OCCC1
• Canonical SMILES: CCN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1)CC(=C)C
• InChI: InChI=1S/C19H31N3O3S/c1-4-21(11-15(2)3)12-17-10-20-19(26(23,24)14-16-7-8-16)22(17)13-18-6-5-9-25-18/h10,16,18H,2,4-9,11-14H2,1,3H3
• InChIKey: XNTJBIULLQALOE-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}(ethyl)(2-methylprop-2-en-1-yl)amine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(ethyl)(2-methylprop-2-en-1-yl)amine
• 别名: N-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-N-ethyl-2-methyl-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): 1.3694557
• LogD (pH = 7.4): 2.1206617
• Log P: 2.147183
• 摩尔折射率: 104.1136 cm^3
• 极化性: 41.208828 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.5
• LOG S: -0.69
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9