5-(furan-2-ylmethyl)-5-[3-oxo-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propyl]pyrrolidin-2-one

• ChemBase编号: 758491
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2occc2)Cc2c(OCC1)cccc2
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCOc2c(C1)cccc2)Cc1ccco1
• InChI: InChI=1S/C21H24N2O4/c24-19-7-9-21(22-19,14-17-5-3-12-26-17)10-8-20(25)23-11-13-27-18-6-2-1-4-16(18)15-23/h1-6,12H,7-11,13-15H2,(H,22,24)
• InChIKey: UMCDRBUNJHQCJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(furan-2-ylmethyl)-5-[3-oxo-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propyl]pyrrolidin-2-one
• IUPAC传统名: 5-[3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]-5-(furan-2-ylmethyl)pyrrolidin-2-one
• 别名: 5-[3-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-3-oxopropyl]-5-(2-furylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.750507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2879494
• LogD (pH = 7.4): 1.2879494
• Log P: 1.2879497
• 摩尔折射率: 99.948 cm^3
• 极化性: 38.694275 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -1.87
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5