N-methyl-5-phenyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 831659
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N(Cc1c(CN2CCCC2)cccc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)c1ccccc1)Cc1ccccc1CN1CCCC1
• InChI: InChI=1S/C23H25N3O2/c1-25(16-19-11-5-6-12-20(19)17-26-13-7-8-14-26)23(27)21-15-22(28-24-21)18-9-3-2-4-10-18/h2-6,9-12,15H,7-8,13-14,16-17H2,1H3
• InChIKey: WCDNMJYFWAQQNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-phenyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-5-phenyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-methyl-5-phenyl-N-[2-(1-pyrrolidinylmethyl)benzyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4435954
• LogD (pH = 7.4): 2.021518
• Log P: 3.6605277
• 摩尔折射率: 111.7098 cm^3
• 极化性: 43.408424 Å^3
• 极化表面积: 49.58 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: 2.12
• LOG S: -3.75
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6