N-(4-methylphenyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)acetamide hydrochloride

• ChemBase编号: 55787
• 分子式: C19H23ClN2O2
• 平均质量: 346.85112
• 单一同位素质量: 346.14480567
• SMILES: c1(ccc2c(c1)CNCCO2)CN(c1ccc(cc1)C)C(=O)C.Cl
• Canonical SMILES: Cc1ccc(cc1)N(C(=O)C)Cc1ccc2c(c1)CNCCO2.Cl
• InChI: InChI=1S/C19H22N2O2.ClH/c1-14-3-6-18(7-4-14)21(15(2)22)13-16-5-8-19-17(11-16)12-20-9-10-23-19;/h3-8,11,20H,9-10,12-13H2,1-2H3;1H
• InChIKey: OPHYVZZHFMLKIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methylphenyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)acetamide hydrochloride
• IUPAC传统名: N-(4-methylphenyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)acetamide hydrochloride
• 别名: N-(4-Methylphenyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)acetamide hydrochloride

登记号

• MDL号: MFCD19103426
• PubChem SID: 162060550
• PubChem CID: 56773757

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.41176036
• LogD (pH = 7.4): 1.1619843
• Log P: 2.5420694
• 摩尔折射率: 91.4329 cm^3
• 极化性: 35.404503 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 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