N,N-bis(1,3-oxazol-4-ylmethyl)-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

• ChemBase编号: 463868
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: O=C(N(Cc1cocn1)Cc1cocn1)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C20H20N4O4/c25-19-6-16(15-4-2-1-3-5-15)7-23(19)10-20(26)24(8-17-11-27-13-21-17)9-18-12-28-14-22-18/h1-5,11-14,16H,6-10H2
• InChIKey: GUWLLSXYPJAPDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(1,3-oxazol-4-ylmethyl)-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: N,N-bis(1,3-oxazol-4-ylmethyl)-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• 别名: N,N-bis(1,3-oxazol-4-ylmethyl)-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.350355
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.24309283
• LogD (pH = 7.4): -0.24309085
• Log P: -0.24309082
• 摩尔折射率: 99.021 cm^3
• 极化性: 37.95727 Å^3
• 极化表面积: 92.68 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: 6
• 质子供体: 0
• Log P: -0.01
• LOG S: -3.27
• 极化表面积: 92.68 Å^2
• 可自由旋转的化学键: 7