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

• ChemBase编号: 494749
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: n1c(oc2c1ccc(C(=O)NCCN1C(=O)CCC1)c2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1nc2c(o1)cc(cc2)C(=O)NCCN1CCCC1=O
• InChI: InChI=1S/C22H23N3O4/c1-28-17-7-4-15(5-8-17)13-20-24-18-9-6-16(14-19(18)29-20)22(27)23-10-12-25-11-2-3-21(25)26/h4-9,14H,2-3,10-13H2,1H3,(H,23,27)
• InChIKey: OVVUPFVZOYKNSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.443029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6664542
• LogD (pH = 7.4): 1.6664568
• Log P: 1.6664568
• 摩尔折射率: 107.5096 cm^3
• 极化性: 42.06281 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: 2.66
• LOG S: -3.89
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6