N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide

• ChemBase编号: 342795
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: c1(nocc1)C(N(C(=O)CCC1(NC(=O)CC1)Cc1ccc(c2ccccc2)cc1)C)C
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(C(c1nocc1)C)C)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H29N3O3/c1-19(23-14-17-32-28-23)29(2)25(31)13-16-26(15-12-24(30)27-26)18-20-8-10-22(11-9-20)21-6-4-3-5-7-21/h3-11,14,17,19H,12-13,15-16,18H2,1-2H3,(H,27,30)
• InChIKey: DNWUEZKRELCKPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide
• IUPAC传统名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide
• 别名: 3-[2-(4-biphenylylmethyl)-5-oxo-2-pyrrolidinyl]-N-[1-(3-isoxazolyl)ethyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 14.077076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4476073
• LogD (pH = 7.4): 3.4476075
• Log P: 3.4476075
• 摩尔折射率: 123.5024 cm^3
• 极化性: 48.793552 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.77
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 8