N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 335193
• 分子式: C24H25N3O4
• 平均质量: 419.473
• 单一同位素质量: 419.1845063
• SMILES: N1(C(=O)CC(C1)CNC(=O)c1cc2oc(nc2cc1)Cc1ccc(cc1)OC)C1CC1
• Canonical SMILES: COc1ccc(cc1)Cc1nc2c(o1)cc(cc2)C(=O)NCC1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C24H25N3O4/c1-30-19-7-2-15(3-8-19)10-22-26-20-9-4-17(12-21(20)31-22)24(29)25-13-16-11-23(28)27(14-16)18-5-6-18/h2-4,7-9,12,16,18H,5-6,10-11,13-14H2,1H3,(H,25,29)
• InChIKey: XQTQGSAMSCREPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
• 别名: N-[(1-cyclopropyl-5-oxo-3-pyrrolidinyl)methyl]-2-(4-methoxybenzyl)-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.456223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7919716
• LogD (pH = 7.4): 1.7919743
• Log P: 1.7919743
• 摩尔折射率: 114.73 cm^3
• 极化性: 45.016613 Å^3
• 极化表面积: 84.67 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: 1
• Log P: 1.51
• LOG S: -4.75
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6