N-methyl-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide

• ChemBase编号: 361171
• 分子式: C29H29N3O3
• 平均质量: 467.55886
• 单一同位素质量: 467.2208918
• SMILES: n1c(cc(o1)c1ccccc1)CN(C(=O)CCC1(NC(=O)CC1)Cc1cc2c(cc1)cccc2)C
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(Cc1noc(c1)c1ccccc1)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C29H29N3O3/c1-32(20-25-18-26(35-31-25)23-8-3-2-4-9-23)28(34)14-16-29(15-13-27(33)30-29)19-21-11-12-22-7-5-6-10-24(22)17-21/h2-12,17-18H,13-16,19-20H2,1H3,(H,30,33)
• InChIKey: PVFWHHVFLXWSKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide
• IUPAC传统名: N-methyl-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide
• 别名: N-methyl-3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]-N-[(5-phenyl-3-isoxazolyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.232932
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7883205
• LogD (pH = 7.4): 3.7883213
• Log P: 3.7883213
• 摩尔折射率: 135.3362 cm^3
• 极化性: 54.50712 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: 3.99
• LOG S: -5.1
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 8