1-[4-({4-[(3,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 436927
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: N1(C(=O)C)CCN(Cc2cc3CN(Cc4cc(cc(c4)C)C)CCOc3cc2)CC1
• Canonical SMILES: Cc1cc(CN2CCOc3c(C2)cc(cc3)CN2CCN(CC2)C(=O)C)cc(c1)C
• InChI: InChI=1S/C25H33N3O2/c1-19-12-20(2)14-23(13-19)17-27-10-11-30-25-5-4-22(15-24(25)18-27)16-26-6-8-28(9-7-26)21(3)29/h4-5,12-15H,6-11,16-18H2,1-3H3
• InChIKey: WERBZDMFTBXDIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[(3,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({4-[(3,5-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-(3,5-dimethylbenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.14397262
• LogD (pH = 7.4): 2.6940706
• Log P: 3.3521729
• 摩尔折射率: 122.6539 cm^3
• 极化性: 47.193367 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.05
• LOG S: -2.01
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4