2-methyl-N-phenyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)propanamide hydrochloride

• ChemBase编号: 37841
• 分子式: C20H25ClN2O2
• 平均质量: 360.8777
• 单一同位素质量: 360.16045573
• SMILES: c1(ccc2c(c1)CNCCO2)CN(c1ccccc1)C(=O)C(C)C.Cl
• Canonical SMILES: O=C(N(c1ccccc1)Cc1ccc2c(c1)CNCCO2)C(C)C.Cl
• InChI: InChI=1S/C20H24N2O2.ClH/c1-15(2)20(23)22(18-6-4-3-5-7-18)14-16-8-9-19-17(12-16)13-21-10-11-24-19;/h3-9,12,15,21H,10-11,13-14H2,1-2H3;1H
• InChIKey: GISGVCCBEQWTQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-phenyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)propanamide hydrochloride
• IUPAC传统名: 2-methyl-N-phenyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)propanamide hydrochloride
• 别名: 2-Methyl-N-phenyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)propanamide hydrochloride

登记号

• MDL号: MFCD12028356
• PubChem SID: 161001148
• PubChem CID: 46737037

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.31834057
• LogD (pH = 7.4): 1.8920854
• Log P: 3.27217
• 摩尔折射率: 95.5931 cm^3
• 极化性: 37.327957 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