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

• ChemBase编号: 323186
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(nc2c(o1)cc(C(=O)NCCN1C(=O)CCC1)cc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c(o1)cc(cc2)C(=O)NCCN1CCCC1=O
• InChI: InChI=1S/C21H21N3O4/c1-27-16-5-2-4-15(12-16)21-23-17-8-7-14(13-18(17)28-21)20(26)22-9-11-24-10-3-6-19(24)25/h2,4-5,7-8,12-13H,3,6,9-11H2,1H3,(H,22,26)
• InChIKey: HOTHIMFMZMFMTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.440238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7338216
• LogD (pH = 7.4): 1.7338226
• Log P: 1.7338226
• 摩尔折射率: 113.4486 cm^3
• 极化性: 40.9838 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.86
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5