2-(cyclohex-1-en-1-yl)-1-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 498821
• 分子式: C23H25NO2
• 平均质量: 347.4501
• 单一同位素质量: 347.18852905
• SMILES: N1(C(=O)CC2=CCCCC2)Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: O=C(N1CC(Oc2c(C1)cccc2)c1ccccc1)CC1=CCCCC1
• InChI: InChI=1S/C23H25NO2/c25-23(15-18-9-3-1-4-10-18)24-16-20-13-7-8-14-21(20)26-22(17-24)19-11-5-2-6-12-19/h2,5-9,11-14,22H,1,3-4,10,15-17H2
• InChIKey: RHPVJZGBBZUACL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-1-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-1-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• 别名: 4-(1-cyclohexen-1-ylacetyl)-2-phenyl-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): 4.493105
• LogD (pH = 7.4): 4.493105
• Log P: 4.493105
• 摩尔折射率: 104.2762 cm^3
• 极化性: 40.379036 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.67
• LOG S: -5.68
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3