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

• ChemBase编号: 354963
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(CC#C)CC=C)CC1OCCC1
• Canonical SMILES: C=CCN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1)CC#C
• InChI: InChI=1S/C19H27N3O3S/c1-3-9-21(10-4-2)13-17-12-20-19(26(23,24)15-16-7-8-16)22(17)14-18-6-5-11-25-18/h1,4,12,16,18H,2,5-11,13-15H2
• InChIKey: GIGRSYWFNRLUDE-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}(prop-2-en-1-yl)(prop-2-yn-1-yl)amine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(prop-2-en-1-yl)prop-2-yn-1-ylamine
• 别名: N-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-N-2-propyn-1-yl-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): 1.6925013
• LogD (pH = 7.4): 1.7739528
• Log P: 1.7750967
• 摩尔折射率: 102.6632 cm^3
• 极化性: 40.116714 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: 2.17
• LOG S: -1.4
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 11