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

• ChemBase编号: 578158
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1c(cc(o1)CN(C(=O)CCN1CCNCC1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)CCN1CCNCC1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C18H24N4O2/c1-21(18(23)7-10-22-11-8-19-9-12-22)14-16-13-17(20-24-16)15-5-3-2-4-6-15/h2-6,13,19H,7-12,14H2,1H3
• InChIKey: ODNIYHIKEIVTLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1926854
• LogD (pH = 7.4): -0.8447491
• Log P: 1.051742
• 摩尔折射率: 93.8394 cm^3
• 极化性: 37.371063 Å^3
• 极化表面积: 61.61 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: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.94
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 6