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

• ChemBase编号: 537799
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: n1c(oc2c1ccc(C(=O)NCCN1C(=O)NCC1)c2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1nc2c(o1)cc(cc2)C(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C21H22N4O4/c1-28-16-5-2-14(3-6-16)12-19-24-17-7-4-15(13-18(17)29-19)20(26)22-8-10-25-11-9-23-21(25)27/h2-7,13H,8-12H2,1H3,(H,22,26)(H,23,27)
• InChIKey: ARAFGYZYQBATSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.502081
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1580569
• LogD (pH = 7.4): 1.1580591
• Log P: 1.1580595
• 摩尔折射率: 106.2187 cm^3
• 极化性: 41.36778 Å^3
• 极化表面积: 96.7 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: 2
• Log P: 2.15
• LOG S: -5.29
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6