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

• ChemBase编号: 543703
• 分子式: C21H24ClNO2
• 平均质量: 357.87376
• 单一同位素质量: 357.14955669
• SMILES: N1(C(=O)CCCc2ccc(Cl)cc2)Cc2c(OC(C1)C)ccc(c2)C
• Canonical SMILES: CC1CN(Cc2c(O1)ccc(c2)C)C(=O)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C21H24ClNO2/c1-15-6-11-20-18(12-15)14-23(13-16(2)25-20)21(24)5-3-4-17-7-9-19(22)10-8-17/h6-12,16H,3-5,13-14H2,1-2H3
• InChIKey: FZNCFIYQVMQMGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)butan-1-one
• IUPAC传统名: 4-(4-chlorophenyl)-1-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butan-1-one
• 别名: 4-[4-(4-chlorophenyl)butanoyl]-2,7-dimethyl-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): 5.069859
• LogD (pH = 7.4): 5.069859
• Log P: 5.069859
• 摩尔折射率: 101.5548 cm^3
• 极化性: 39.429478 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.78
• LOG S: -5.22
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4