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

• ChemBase编号: 590352
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C1(C(=O)O)(CN(C(=O)CN2Cc3c(OCC2)cccc3)CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)C(=O)CN1CCOc2c(C1)cccc2)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-2-19(18(23)24)8-5-9-21(14-19)17(22)13-20-10-11-25-16-7-4-3-6-15(16)12-20/h3-4,6-7H,2,5,8-14H2,1H3,(H,23,24)
• InChIKey: VYHPJGHHFHOCCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8894713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47711936
• LogD (pH = 7.4): -1.1953593
• Log P: -0.47125834
• 摩尔折射率: 94.125 cm^3
• 极化性: 36.747124 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.0
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4