4-(5-{[benzyl(methyl)amino]methyl}-1,2-oxazole-3-carbonyl)-3-ethyl-1-methylpiperazin-2-one

• ChemBase编号: 614228
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)c2noc(c2)CN(Cc2ccccc2)C)C(C(=O)N(CC1)C)CC
• Canonical SMILES: CCC1C(=O)N(C)CCN1C(=O)c1noc(c1)CN(Cc1ccccc1)C
• InChI: InChI=1S/C20H26N4O3/c1-4-18-20(26)23(3)10-11-24(18)19(25)17-12-16(27-21-17)14-22(2)13-15-8-6-5-7-9-15/h5-9,12,18H,4,10-11,13-14H2,1-3H3
• InChIKey: DHDINXREDJNKHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[benzyl(methyl)amino]methyl}-1,2-oxazole-3-carbonyl)-3-ethyl-1-methylpiperazin-2-one
• IUPAC传统名: 4-(5-{[benzyl(methyl)amino]methyl}-1,2-oxazole-3-carbonyl)-3-ethyl-1-methylpiperazin-2-one
• 别名: 4-[(5-{[benzyl(methyl)amino]methyl}isoxazol-3-yl)carbonyl]-3-ethyl-1-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.205633
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.08240151
• LogD (pH = 7.4): 1.4834062
• Log P: 1.6456594
• 摩尔折射率: 103.7817 cm^3
• 极化性: 39.18153 Å^3
• 极化表面积: 69.89 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: 0
• Log P: -0.11
• LOG S: -3.12
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 6