N-methyl-3-[4-(3-methylphenyl)piperazin-1-yl]-N-[1-(1,2-oxazol-3-yl)ethyl]propanamide

• ChemBase编号: 345527
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(nocc1)C(N(C(=O)CCN1CCN(c2cc(ccc2)C)CC1)C)C
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CCC(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C20H28N4O2/c1-16-5-4-6-18(15-16)24-12-10-23(11-13-24)9-7-20(25)22(3)17(2)19-8-14-26-21-19/h4-6,8,14-15,17H,7,9-13H2,1-3H3
• InChIKey: LOOHRXKFFCURJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[4-(3-methylphenyl)piperazin-1-yl]-N-[1-(1,2-oxazol-3-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-[4-(3-methylphenyl)piperazin-1-yl]-N-[1-(1,2-oxazol-3-yl)ethyl]propanamide
• 别名: N-[1-(3-isoxazolyl)ethyl]-N-methyl-3-[4-(3-methylphenyl)-1-piperazinyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.046664555
• LogD (pH = 7.4): 1.8132542
• Log P: 2.536491
• 摩尔折射率: 104.0038 cm^3
• 极化性: 39.228687 Å^3
• 极化表面积: 52.82 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: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.16
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6