N-(5-oxo-1-phenylpyrrolidin-3-yl)-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 413607
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)CC(C1)NC(=O)CN1Cc2c(OCC1)cccc2)c1ccccc1
• Canonical SMILES: O=C(CN1CCOc2c(C1)cccc2)NC1CC(=O)N(C1)c1ccccc1
• InChI: InChI=1S/C21H23N3O3/c25-20(15-23-10-11-27-19-9-5-4-6-16(19)13-23)22-17-12-21(26)24(14-17)18-7-2-1-3-8-18/h1-9,17H,10-15H2,(H,22,25)
• InChIKey: HRFKYHZBWQOIEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-oxo-1-phenylpyrrolidin-3-yl)-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(5-oxo-1-phenylpyrrolidin-3-yl)acetamide
• 别名: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(5-oxo-1-phenyl-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.093878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4823708
• LogD (pH = 7.4): 1.3453553
• Log P: 1.3817693
• 摩尔折射率: 101.7768 cm^3
• 极化性: 39.64371 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.83
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4