3-[({2-[(2-methylphenyl)amino]-1,3-thiazol-5-yl}methyl)(prop-2-en-1-yl)amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 452862
• 分子式: C18H23N3O2S2
• 平均质量: 377.52412
• 单一同位素质量: 377.12316899
• SMILES: S1(=O)(=O)CC(N(Cc2sc(nc2)Nc2c(C)cccc2)CC=C)CC1
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)Cc1cnc(s1)Nc1ccccc1C
• InChI: InChI=1S/C18H23N3O2S2/c1-3-9-21(15-8-10-25(22,23)13-15)12-16-11-19-18(24-16)20-17-7-5-4-6-14(17)2/h3-7,11,15H,1,8-10,12-13H2,2H3,(H,19,20)
• InChIKey: DVCVBAZRMPYKDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({2-[(2-methylphenyl)amino]-1,3-thiazol-5-yl}methyl)(prop-2-en-1-yl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[({2-[(2-methylphenyl)amino]-1,3-thiazol-5-yl}methyl)(prop-2-en-1-yl)amino]-1λ^6-thiolane-1,1-dione
• 别名: 5-{[allyl(1,1-dioxidotetrahydro-3-thienyl)amino]methyl}-N-(2-methylphenyl)-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 13.558248
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4554307
• LogD (pH = 7.4): 2.8466308
• Log P: 2.8548055
• 摩尔折射率: 102.3076 cm^3
• 极化性: 40.062668 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.5
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7