4-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]piperazine-2-carboxylic acid

• ChemBase编号: 434066
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C16H21N3O4/c20-15(19-6-5-17-13(10-19)16(21)22)11-18-7-8-23-14-4-2-1-3-12(14)9-18/h1-4,13,17H,5-11H2,(H,21,22)
• InChIKey: ZHCAVEGJOLMRIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperazine-2-carboxylic acid
• 别名: 4-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4384096
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.42395
• LogD (pH = 7.4): -2.747361
• Log P: -2.7228365
• 摩尔折射率: 83.3804 cm^3
• 极化性: 32.771214 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: 6
• 质子供体: 2
• Log P: 0.76
• LOG S: -4.25
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3