N-methyl-N-({5-[4-phenyl-1-(prop-2-en-1-yl)-1H-imidazol-5-yl]furan-2-yl}methyl)methanesulfonamide

• ChemBase编号: 699927
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c1(c2oc(CN(S(=O)(=O)C)C)cc2)c(ncn1CC=C)c1ccccc1
• Canonical SMILES: C=CCn1cnc(c1c1ccc(o1)CN(S(=O)(=O)C)C)c1ccccc1
• InChI: InChI=1S/C19H21N3O3S/c1-4-12-22-14-20-18(15-8-6-5-7-9-15)19(22)17-11-10-16(25-17)13-21(2)26(3,23)24/h4-11,14H,1,12-13H2,2-3H3
• InChIKey: WPKGYJYFQRMLGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({5-[4-phenyl-1-(prop-2-en-1-yl)-1H-imidazol-5-yl]furan-2-yl}methyl)methanesulfonamide
• IUPAC传统名: N-methyl-N-({5-[5-phenyl-3-(prop-2-en-1-yl)imidazol-4-yl]furan-2-yl}methyl)methanesulfonamide
• 别名: N-{[5-(1-allyl-4-phenyl-1H-imidazol-5-yl)-2-furyl]methyl}-N-methylmethanesulfonamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.007979
• LogD (pH = 7.4): 2.0529702
• Log P: 2.0535815
• 摩尔折射率: 101.5334 cm^3
• 极化性: 42.033333 Å^3
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.78
• LOG S: -5.14
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 6