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

• ChemBase编号: 568627
• 分子式: C13H17N3O2S
• 平均质量: 279.35798
• 单一同位素质量: 279.1041478
• SMILES: c1(C(=O)N(C(c2nocc2)C)C)nc(sc1)CCC
• Canonical SMILES: CN(C(=O)c1csc(n1)CCC)C(c1ccon1)C
• InChI: InChI=1S/C13H17N3O2S/c1-4-5-12-14-11(8-19-12)13(17)16(3)9(2)10-6-7-18-15-10/h6-9H,4-5H2,1-3H3
• InChIKey: HOAHLYVCYNHIQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-(1-isoxazol-3-ylethyl)-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): 2.323303
• LogD (pH = 7.4): 2.3233051
• Log P: 2.3233051
• 摩尔折射率: 73.4611 cm^3
• 极化性: 27.56547 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 1.37
• LOG S: -2.41
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5