{[1-(2-methylpropyl)-2-(oxolan-2-ylmethanesulfonyl)-1H-imidazol-5-yl]methyl}(prop-2-en-1-yl)(prop-2-yn-1-yl)amine

• ChemBase编号: 836527
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: c1(S(=O)(=O)CC2OCCC2)n(c(cn1)CN(CC#C)CC=C)CC(C)C
• Canonical SMILES: C=CCN(Cc1cnc(n1CC(C)C)S(=O)(=O)CC1CCCO1)CC#C
• InChI: InChI=1S/C19H29N3O3S/c1-5-9-21(10-6-2)14-17-12-20-19(22(17)13-16(3)4)26(23,24)15-18-8-7-11-25-18/h1,6,12,16,18H,2,7-11,13-15H2,3-4H3
• InChIKey: IEYZXZXIKJDSRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methylpropyl)-2-(oxolan-2-ylmethanesulfonyl)-1H-imidazol-5-yl]methyl}(prop-2-en-1-yl)(prop-2-yn-1-yl)amine
• IUPAC传统名: {[3-(2-methylpropyl)-2-(oxolan-2-ylmethanesulfonyl)imidazol-4-yl]methyl}(prop-2-en-1-yl)prop-2-yn-1-ylamine
• 别名: N-({1-isobutyl-2-[(tetrahydro-2-furanylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-N-2-propyn-1-yl-2-propen-1-amine

理论计算性质

JChem

• Acid pKa: 18.208721
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.155792
• LogD (pH = 7.4): 2.237672
• Log P: 2.2388227
• 摩尔折射率: 104.0518 cm^3
• 极化性: 40.83974 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: 3.13
• LOG S: -1.53
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 10