N-[(4-fluorophenyl)methyl]-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)acetamide hydrochloride

• ChemBase编号: 37828
• 分子式: C19H22ClFN2O2
• 平均质量: 364.8415832
• 单一同位素质量: 364.13538385
• SMILES: c1(ccc2c(c1)CNCCO2)CN(Cc1ccc(cc1)F)C(=O)C.Cl
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)C)Cc1ccc2c(c1)CNCCO2.Cl
• InChI: InChI=1S/C19H21FN2O2.ClH/c1-14(23)22(12-15-2-5-18(20)6-3-15)13-16-4-7-19-17(10-16)11-21-8-9-24-19;/h2-7,10,21H,8-9,11-13H2,1H3;1H
• InChIKey: CBRIMEDSDKXMRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)acetamide hydrochloride
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)acetamide hydrochloride
• 别名: N-(4-Fluorobenzyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)acetamide hydrochloride

登记号

• MDL号: MFCD12028339
• PubChem SID: 161001135
• PubChem CID: 46737027

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7162188
• LogD (pH = 7.4): 0.8572846
• Log P: 2.2378645
• 摩尔折射率: 91.4431 cm^3
• 极化性: 35.137196 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false