2-amino-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]butanamide hydrochloride

• ChemBase编号: 242530
• 分子式: C10H18ClN3O2
• 平均质量: 247.72182
• 单一同位素质量: 247.10875451
• SMILES: n1c(cc(o1)C)CN(C(=O)C(N)CC)C.Cl
• Canonical SMILES: CCC(C(=O)N(Cc1noc(c1)C)C)N.Cl
• InChI: InChI=1S/C10H17N3O2.ClH/c1-4-9(11)10(14)13(3)6-8-5-7(2)15-12-8;/h5,9H,4,6,11H2,1-3H3;1H
• InChIKey: VJHCBQQZDYYIKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]butanamide hydrochloride
• IUPAC传统名: 2-amino-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]butanamide hydrochloride
• 别名: 2-amino-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]butanamide hydrochloride

登记号

• MDL号: MFCD22566063
• PubChem SID: 164298440
• PubChem CID: 71757038

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.729737
• LogD (pH = 7.4): -1.1200176
• Log P: -0.04572767
• 摩尔折射率: 57.319 cm^3
• 极化性: 21.884092 Å^3
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.385

产品相关信息

• 纯度: 95%