5-[(dimethylamino)methyl]-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 788570
• 分子式: C14H21N5O2S
• 平均质量: 323.41384
• 单一同位素质量: 323.14159594
• SMILES: c1(nnc(o1)CN(C)C)C(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: CN(Cc1nnc(o1)C(=O)N(Cc1csc(n1)C(C)C)C)C
• InChI: InChI=1S/C14H21N5O2S/c1-9(2)13-15-10(8-22-13)6-19(5)14(20)12-17-16-11(21-12)7-18(3)4/h8-9H,6-7H2,1-5H3
• InChIKey: RHNDNHRZVUUOTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.26432508
• LogD (pH = 7.4): 0.45217294
• Log P: 0.47611073
• 摩尔折射率: 86.1432 cm^3
• 极化性: 31.91804 Å^3
• 极化表面积: 75.36 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: 6
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.15
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6