N-(adamantan-2-ylmethyl)-5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 541308
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)NCC1C2CC3CC1CC(C2)C3
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)NCC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C22H34N4O2/c1-2-25-3-5-26(6-4-25)14-19-12-21(24-28-19)22(27)23-13-20-17-8-15-7-16(10-17)11-18(20)9-15/h12,15-18,20H,2-11,13-14H2,1H3,(H,23,27)
• InChIKey: OEXASZZNLSVCDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-2-ylmethyl)-5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(adamantan-2-ylmethyl)-5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-(2-adamantylmethyl)-5-[(4-ethylpiperazin-1-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.213422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.079970606
• LogD (pH = 7.4): 1.6511173
• Log P: 2.1981912
• 摩尔折射率: 110.657 cm^3
• 极化性: 42.441055 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: 1.38
• LOG S: -3.2
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 6