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

• ChemBase编号: 654486
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N(Cc1nc(no1)CC)CC
• Canonical SMILES: CCN(C(=O)c1sc(nc1C)C(C)C)Cc1onc(n1)CC
• InChI: InChI=1S/C15H22N4O2S/c1-6-11-17-12(21-18-11)8-19(7-2)15(20)13-10(5)16-14(22-13)9(3)4/h9H,6-8H2,1-5H3
• InChIKey: KBZGKPMKWLBPLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7975435
• LogD (pH = 7.4): 2.7975976
• Log P: 2.7975984
• 摩尔折射率: 86.7115 cm^3
• 极化性: 32.06977 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.56
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6