2-{methyl[1-(1,2-oxazol-3-yl)ethyl]amino}-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide

• ChemBase编号: 480103
• 分子式: C13H19N5O2S
• 平均质量: 309.38726
• 单一同位素质量: 309.12594587
• SMILES: c1(sc(nn1)CCC)NC(=O)CN(C(c1nocc1)C)C
• Canonical SMILES: CN(C(c1ccon1)C)CC(=O)Nc1nnc(s1)CCC
• InChI: InChI=1S/C13H19N5O2S/c1-4-5-12-15-16-13(21-12)14-11(19)8-18(3)9(2)10-6-7-20-17-10/h6-7,9H,4-5,8H2,1-3H3,(H,14,16,19)
• InChIKey: UESYFPZMEBJLFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[1-(1,2-oxazol-3-yl)ethyl]amino}-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
• IUPAC传统名: 2-{methyl[1-(1,2-oxazol-3-yl)ethyl]amino}-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
• 别名: 2-[(1-isoxazol-3-ylethyl)(methyl)amino]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.302326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3726568
• LogD (pH = 7.4): 1.5655347
• Log P: 1.5691746
• 摩尔折射率: 82.8494 cm^3
• 极化性: 30.298988 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.52
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7