2-[(4-benzylpiperazin-1-yl)methyl]-N-(cyclopropylmethyl)-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 612753
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nc(oc1)CN1CCN(Cc2ccccc2)CC1)C(=O)N(CC1CC1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1)CC1CC1
• InChI: InChI=1S/C21H28N4O2/c1-23(13-18-7-8-18)21(26)19-16-27-20(22-19)15-25-11-9-24(10-12-25)14-17-5-3-2-4-6-17/h2-6,16,18H,7-15H2,1H3
• InChIKey: VVYPQNLNXMPSFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-(cyclopropylmethyl)-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-(cyclopropylmethyl)-N-methyl-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-benzylpiperazin-1-yl)methyl]-N-(cyclopropylmethyl)-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.15861349
• LogD (pH = 7.4): 1.5287604
• Log P: 1.9657131
• 摩尔折射率: 105.7416 cm^3
• 极化性: 40.589817 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.1
• LOG S: -3.28
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 7