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

• ChemBase编号: 780966
• 分子式: C14H18ClN3OS2
• 平均质量: 343.89522
• 单一同位素质量: 343.05798189
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCc1sc(c(n1)C)Cl
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C14H18ClN3OS2/c1-7(2)14-18-8(3)11(21-14)13(19)16-6-5-10-17-9(4)12(15)20-10/h7H,5-6H2,1-4H3,(H,16,19)
• InChIKey: RTFKGOHNAPOGPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.867393
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9315224
• LogD (pH = 7.4): 2.931606
• Log P: 2.9316072
• 摩尔折射率: 85.6628 cm^3
• 极化性: 33.018986 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.55
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5