1-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-5-phenylpentan-1-one

• ChemBase编号: 451580
• 分子式: C22H27NO2
• 平均质量: 337.45528
• 单一同位素质量: 337.20417911
• SMILES: N1(C(=O)CCCCc2ccccc2)Cc2c(OC(C1)C)ccc(c2)C
• Canonical SMILES: CC1CN(Cc2c(O1)ccc(c2)C)C(=O)CCCCc1ccccc1
• InChI: InChI=1S/C22H27NO2/c1-17-12-13-21-20(14-17)16-23(15-18(2)25-21)22(24)11-7-6-10-19-8-4-3-5-9-19/h3-5,8-9,12-14,18H,6-7,10-11,15-16H2,1-2H3
• InChIKey: MCYWHAOSORFGJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-5-phenylpentan-1-one
• IUPAC传统名: 1-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-phenylpentan-1-one
• 别名: 2,7-dimethyl-4-(5-phenylpentanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.9103827
• LogD (pH = 7.4): 4.9103827
• Log P: 4.9103827
• 摩尔折射率: 101.351 cm^3
• 极化性: 39.354553 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 4.59
• LOG S: -4.9
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5