N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-2,5-dimethyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 382649
• 分子式: C16H23N3O2S2
• 平均质量: 353.50272
• 单一同位素质量: 353.12316899
• SMILES: c1(nc(sc1C)C)C(=O)NCCSCc1oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)CSCCNC(=O)c1nc(sc1C)C)C
• InChI: InChI=1S/C16H23N3O2S2/c1-11-15(18-12(2)23-11)16(20)17-7-8-22-10-14-6-5-13(21-14)9-19(3)4/h5-6H,7-10H2,1-4H3,(H,17,20)
• InChIKey: UDUVEQKCROTHDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-2,5-dimethyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-2,5-dimethyl-1,3-thiazole-4-carboxamide
• 别名: N-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}-2,5-dimethyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Log P: 2.0399323
• 摩尔折射率: 97.1193 cm^3
• 极化性: 36.594112 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.155235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.49279016
• LogD (pH = 7.4): 1.2775147

Provided by Chembridge

• Log P: 1.76
• LOG S: -3.28
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1