3-(2-amino-1,3-thiazol-4-yl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide

• ChemBase编号: 669017
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: n1c(cc(o1)CN(C(=O)CCc1nc(sc1)N)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccccc1)C)CCc1csc(n1)N
• InChI: InChI=1S/C17H18N4O2S/c1-21(16(22)8-7-13-11-24-17(18)19-13)10-14-9-15(20-23-14)12-5-3-2-4-6-12/h2-6,9,11H,7-8,10H2,1H3,(H2,18,19)
• InChIKey: PCGLKLTYZSXNRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide
• 别名: 3-(2-amino-1,3-thiazol-4-yl)-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.73421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0649807
• LogD (pH = 7.4): 2.1252713
• Log P: 2.1261003
• 摩尔折射率: 93.2368 cm^3
• 极化性: 36.177914 Å^3
• 极化表面积: 85.25 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: 1
• Log P: 0.88
• LOG S: -2.45
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6