N-methyl-3-{methyl[(2-methyl-1,3-oxazol-4-yl)methyl]amino}butanamide

• ChemBase编号: 763212
• 分子式: C11H19N3O2
• 平均质量: 225.28746
• 单一同位素质量: 225.14772686
• SMILES: n1c(coc1C)CN(C(CC(=O)NC)C)C
• Canonical SMILES: CNC(=O)CC(N(Cc1coc(n1)C)C)C
• InChI: InChI=1S/C11H19N3O2/c1-8(5-11(15)12-3)14(4)6-10-7-16-9(2)13-10/h7-8H,5-6H2,1-4H3,(H,12,15)
• InChIKey: RONYENINEOLMLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{methyl[(2-methyl-1,3-oxazol-4-yl)methyl]amino}butanamide
• IUPAC传统名: N-methyl-3-{methyl[(2-methyl-1,3-oxazol-4-yl)methyl]amino}butanamide
• 别名: N-methyl-3-{methyl[(2-methyl-1,3-oxazol-4-yl)methyl]amino}butanamide

理论计算性质

JChem

• Acid pKa: 15.340101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2442932
• LogD (pH = 7.4): -0.6707662
• Log P: -0.39062488
• 摩尔折射率: 61.1503 cm^3
• 极化性: 23.714664 Å^3
• 极化表面积: 58.37 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: -0.58
• LOG S: -1.66
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5