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

• ChemBase编号: 756710
• 分子式: C22H22ClN3O3
• 平均质量: 411.88138
• 单一同位素质量: 411.13496926
• SMILES: n1c(oc2c1cc(C(=O)NCCN1C(=O)CCCC1)cc2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cc1oc2c(n1)cc(cc2)C(=O)NCCN1CCCCC1=O
• InChI: InChI=1S/C22H22ClN3O3/c23-17-7-4-15(5-8-17)13-20-25-18-14-16(6-9-19(18)29-20)22(28)24-10-12-26-11-2-1-3-21(26)27/h4-9,14H,1-3,10-13H2,(H,24,28)
• InChIKey: BXKJDBGGDAZXEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.483644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8727405
• LogD (pH = 7.4): 2.8727415
• Log P: 2.8727415
• 摩尔折射率: 110.4522 cm^3
• 极化性: 43.25413 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: 4.01
• LOG S: -5.26
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6