N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(3-methylpiperidin-1-yl)propanamide

• ChemBase编号: 573758
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: c1(onc(c1)C)CN(C(=O)CCN1CC(CCC1)C)C
• Canonical SMILES: CC1CCCN(C1)CCC(=O)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C15H25N3O2/c1-12-5-4-7-18(10-12)8-6-15(19)17(3)11-14-9-13(2)16-20-14/h9,12H,4-8,10-11H2,1-3H3
• InChIKey: MKOAKOKQRGBADD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.502391
• LogD (pH = 7.4): -1.2796257
• Log P: 0.90130377
• 摩尔折射率: 79.5249 cm^3
• 极化性: 30.339914 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 1.48
• LOG S: -1.42
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5