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

• ChemBase编号: 337072
• 分子式: C23H22ClN3O3
• 平均质量: 423.89208
• 单一同位素质量: 423.13496926
• SMILES: N1(C(=O)CC(C1)CNC(=O)c1cc2nc(oc2cc1)Cc1ccc(Cl)cc1)C1CC1
• Canonical SMILES: Clc1ccc(cc1)Cc1oc2c(n1)cc(cc2)C(=O)NCC1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C23H22ClN3O3/c24-17-4-1-14(2-5-17)9-21-26-19-11-16(3-8-20(19)30-21)23(29)25-12-15-10-22(28)27(13-15)18-6-7-18/h1-5,8,11,15,18H,6-7,9-10,12-13H2,(H,25,29)
• InChIKey: WBFKPADFZUJXLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.496835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5536892
• LogD (pH = 7.4): 2.5536902
• Log P: 2.5536902
• 摩尔折射率: 113.0716 cm^3
• 极化性: 44.3689 Å^3
• 极化表面积: 75.44 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: 1
• Log P: 2.31
• LOG S: -5.65
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6