3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(2-methylphenyl)methyl]propanamide

• ChemBase编号: 348730
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: c12c(OC(CN(C1)CCC(=O)NCc1c(C)cccc1)C)ccc(c2)C
• Canonical SMILES: O=C(NCc1ccccc1C)CCN1CC(C)Oc2c(C1)cc(C)cc2
• InChI: InChI=1S/C22H28N2O2/c1-16-8-9-21-20(12-16)15-24(14-18(3)26-21)11-10-22(25)23-13-19-7-5-4-6-17(19)2/h4-9,12,18H,10-11,13-15H2,1-3H3,(H,23,25)
• InChIKey: RAFRHJOMKVBJBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(2-methylphenyl)methyl]propanamide
• IUPAC传统名: 3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(2-methylphenyl)methyl]propanamide
• 别名: 3-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(2-methylbenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.744767
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0537542
• LogD (pH = 7.4): 2.8131187
• Log P: 3.8850667
• 摩尔折射率: 105.7116 cm^3
• 极化性: 40.874466 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.66
• LOG S: -4.96
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5