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

• ChemBase编号: 845110
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: C1(CN(C(=O)CN2Cc3c(OCC2)cccc3)CCN1C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H23N3O4/c1-18-6-7-20(11-14(18)17(22)23)16(21)12-19-8-9-24-15-5-3-2-4-13(15)10-19/h2-5,14H,6-12H2,1H3,(H,22,23)
• InChIKey: DJCIZBCSBPRZNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-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]-1-methylpiperazine-2-carboxylic acid
• 别名: 4-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2762914
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2473826
• LogD (pH = 7.4): -2.6322186
• Log P: -2.5804882
• 摩尔折射率: 88.6751 cm^3
• 极化性: 34.605133 Å^3
• 极化表面积: 73.32 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: 1
• Log P: 1.15
• LOG S: -4.68
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 3