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

• ChemBase编号: 412834
• 分子式: C12H15N3O2S2
• 平均质量: 297.3964
• 单一同位素质量: 297.06056874
• SMILES: c1(c(nc(s1)OC)C)C(=O)NCc1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1sc(nc1C)OC
• InChI: InChI=1S/C12H15N3O2S2/c1-4-8-6-18-9(15-8)5-13-11(16)10-7(2)14-12(17-3)19-10/h6H,4-5H2,1-3H3,(H,13,16)
• InChIKey: VDXAKCIQUZBLEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.086586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7849565
• LogD (pH = 7.4): 1.7850792
• Log P: 1.7850816
• 摩尔折射率: 73.92 cm^3
• 极化性: 28.18538 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.35
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5