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

• ChemBase编号: 794294
• 分子式: C14H19N3O2S
• 平均质量: 293.38456
• 单一同位素质量: 293.11979786
• SMILES: c1(nc(sc1)CCC)C(=O)N(Cc1onc(c1)CC)C
• Canonical SMILES: CCCc1scc(n1)C(=O)N(Cc1onc(c1)CC)C
• InChI: InChI=1S/C14H19N3O2S/c1-4-6-13-15-12(9-20-13)14(18)17(3)8-11-7-10(5-2)16-19-11/h7,9H,4-6,8H2,1-3H3
• InChIKey: BKCQMMYELAFAFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4249709
• LogD (pH = 7.4): 2.424976
• Log P: 2.4249763
• 摩尔折射率: 78.5853 cm^3
• 极化性: 29.317944 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: 1.01
• LOG S: -2.2
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6