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

• ChemBase编号: 782304
• 分子式: C20H19ClN4O3
• 平均质量: 398.84286
• 单一同位素质量: 398.11456817
• SMILES: n1c(oc2c1ccc(C(=O)NCCN1C(=O)NCC1)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cc1nc2c(o1)cc(cc2)C(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C20H19ClN4O3/c21-15-3-1-2-13(10-15)11-18-24-16-5-4-14(12-17(16)28-18)19(26)22-6-8-25-9-7-23-20(25)27/h1-5,10,12H,6-9,11H2,(H,22,26)(H,23,27)
• InChIKey: JEGHCNJCJQYIGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.502069
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9197729
• LogD (pH = 7.4): 1.9197751
• Log P: 1.9197755
• 摩尔折射率: 104.5603 cm^3
• 极化性: 40.72713 Å^3
• 极化表面积: 87.47 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: 2
• Log P: 2.94
• LOG S: -6.13
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6