2-(2-methoxyphenyl)-N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 775855
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)N1C(c3c(OC)cccc3)CCC1)cc2)C
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)Nc1ccc2c(c1)oc(=O)n2C
• InChI: InChI=1S/C20H21N3O4/c1-22-16-10-9-13(12-18(16)27-20(22)25)21-19(24)23-11-5-7-15(23)14-6-3-4-8-17(14)26-2/h3-4,6,8-10,12,15H,5,7,11H2,1-2H3,(H,21,24)
• InChIKey: PKGAPELDCKESHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenyl)-N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(2-methoxyphenyl)-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)pyrrolidine-1-carboxamide
• 别名: 2-(2-methoxyphenyl)-N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.990693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.579576
• LogD (pH = 7.4): 2.579575
• Log P: 2.579576
• 摩尔折射率: 101.0002 cm^3
• 极化性: 38.089386 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.71
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 3