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

• ChemBase编号: 447886
• 分子式: C12H17N3O2S
• 平均质量: 267.34728
• 单一同位素质量: 267.1041478
• SMILES: C1(ON=C(C1)C)C(=O)NCc1nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)CNC(=O)C1ON=C(C1)C
• InChI: InChI=1S/C12H17N3O2S/c1-3-4-11-14-9(7-18-11)6-13-12(16)10-5-8(2)15-17-10/h7,10H,3-6H2,1-2H3,(H,13,16)
• InChIKey: BYDNDMOYBZUNSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[(2-propyl-1,3-thiazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-methyl-N-[(2-propyl-1,3-thiazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-methyl-N-[(2-propyl-1,3-thiazol-4-yl)methyl]-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.769891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2683069
• LogD (pH = 7.4): 1.2715983
• Log P: 1.2716422
• 摩尔折射率: 68.1553 cm^3
• 极化性: 26.557903 Å^3
• 极化表面积: 63.58 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: 1
• Log P: 1.38
• LOG S: -2.33
• 极化表面积: 63.58 Å^2
• 可自由旋转的化学键: 5