N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 761016
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)N1CC(c3c(C)cccc3)(CC1)O)cc2)CC
• Canonical SMILES: CCn1c(=O)oc2c1ccc(c2)NC(=O)N1CCC(C1)(O)c1ccccc1C
• InChI: InChI=1S/C21H23N3O4/c1-3-24-17-9-8-15(12-18(17)28-20(24)26)22-19(25)23-11-10-21(27,13-23)16-7-5-4-6-14(16)2/h4-9,12,27H,3,10-11,13H2,1-2H3,(H,22,25)
• InChIKey: DWCSYYLMOSCRMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.927038
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3237808
• LogD (pH = 7.4): 2.3237793
• Log P: 2.3237808
• 摩尔折射率: 105.8641 cm^3
• 极化性: 39.793316 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 1.92
• LOG S: -3.62
• 极化表面积: 87.71 Å^2
• 可自由旋转的化学键: 3