benzyl(methyl)({3-[4-(propan-2-yl)piperazine-1-carbonyl]-1,2-oxazol-5-yl}methyl)amine

• ChemBase编号: 412861
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N1CCN(CC1)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C20H28N4O2/c1-16(2)23-9-11-24(12-10-23)20(25)19-13-18(26-21-19)15-22(3)14-17-7-5-4-6-8-17/h4-8,13,16H,9-12,14-15H2,1-3H3
• InChIKey: CZAXGLMUCLREBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl(methyl)({3-[4-(propan-2-yl)piperazine-1-carbonyl]-1,2-oxazol-5-yl}methyl)amine
• IUPAC传统名: benzyl({[3-(4-isopropylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methyl})methylamine
• 别名: N-benzyl-1-{3-[(4-isopropylpiperazin-1-yl)carbonyl]isoxazol-5-yl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.87893283
• LogD (pH = 7.4): 1.9057364
• Log P: 2.2280076
• 摩尔折射率: 104.2501 cm^3
• 极化性: 39.480984 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: 5
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.41
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6