2-[(3-chlorophenyl)methyl]-N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 346254
• 分子式: C22H22ClN3O3
• 平均质量: 411.88138
• 单一同位素质量: 411.13496926
• SMILES: n1c(oc2c1ccc(C(=O)NCC1CN(C(=O)C1)CC)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: CCN1CC(CC1=O)CNC(=O)c1ccc2c(c1)oc(n2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H22ClN3O3/c1-2-26-13-15(10-21(26)27)12-24-22(28)16-6-7-18-19(11-16)29-20(25-18)9-14-4-3-5-17(23)8-14/h3-8,11,15H,2,9-10,12-13H2,1H3,(H,24,28)
• InChIKey: UJTIBPIEKWURMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-chlorophenyl)methyl]-N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(3-chlorophenyl)methyl]-N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(3-chlorobenzyl)-N-[(1-ethyl-5-oxo-3-pyrrolidinyl)methyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.456198
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.444931
• LogD (pH = 7.4): 2.4449337
• Log P: 2.4449337
• 摩尔折射率: 110.609 cm^3
• 极化性: 43.25478 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: 3.37
• LOG S: -4.91
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5