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

• ChemBase编号: 766095
• 分子式: C13H19N3O2S
• 平均质量: 281.37386
• 单一同位素质量: 281.11979786
• SMILES: N1=C(CC(O1)CNC(=O)CCc1c(ncs1)C)CC
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)CCc1scnc1C
• InChI: InChI=1S/C13H19N3O2S/c1-3-10-6-11(18-16-10)7-14-13(17)5-4-12-9(2)15-8-19-12/h8,11H,3-7H2,1-2H3,(H,14,17)
• InChIKey: UIYOJAWIRBDBJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.238195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4113501
• LogD (pH = 7.4): 1.4156832
• Log P: 1.4157386
• 摩尔折射率: 73.3907 cm^3
• 极化性: 28.386976 Å^3
• 极化表面积: 63.58 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: 0.82
• LOG S: -1.95
• 极化表面积: 63.58 Å^2
• 可自由旋转的化学键: 6