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

• ChemBase编号: 781334
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: c1(noc(c1)CCC)C(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: CCCc1onc(c1)C(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C15H21N3O2S/c1-5-6-12-7-13(17-20-12)15(19)18(4)8-11-9-21-14(16-11)10(2)3/h7,9-10H,5-6,8H2,1-4H3
• InChIKey: CVTYHGOQGAFDAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0190167
• LogD (pH = 7.4): 3.0196035
• Log P: 3.019611
• 摩尔折射率: 83.2154 cm^3
• 极化性: 31.146671 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.6
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6