4-methyl-N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 669864
• 分子式: C15H21N3OS3
• 平均质量: 355.54174
• 单一同位素质量: 355.08467531
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CCNC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C15H21N3OS3/c1-9(2)15-17-10(3)13(22-15)14(19)16-6-5-11-7-21-12(18-11)8-20-4/h7,9H,5-6,8H2,1-4H3,(H,16,19)
• InChIKey: OBQXOMXXNBAWAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-methyl-N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-4-methyl-N-(2-{2-[(methylthio)methyl]-1,3-thiazol-4-yl}ethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.867806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.774984
• LogD (pH = 7.4): 2.775139
• Log P: 2.7751412
• 摩尔折射率: 94.1783 cm^3
• 极化性: 36.0013 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.04
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 7