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

• ChemBase编号: 529627
• 分子式: C26H35N3O2
• 平均质量: 421.575
• 单一同位素质量: 421.27292738
• SMILES: N1(C(=O)C)CCN(Cc2cc3CN(Cc4cc(c(cc4C)C)C)CCOc3cc2)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C26H35N3O2/c1-19-13-21(3)24(14-20(19)2)17-28-11-12-31-26-6-5-23(15-25(26)18-28)16-27-7-9-29(10-8-27)22(4)30/h5-6,13-15H,7-12,16-18H2,1-4H3
• InChIKey: BHAKRQUQLRROSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[(2,4,5-trimethylphenyl)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-[(2,4,5-trimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-(2,4,5-trimethylbenzyl)-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): 0.537235
• LogD (pH = 7.4): 3.1057193
• Log P: 3.8655944
• 摩尔折射率: 127.6951 cm^3
• 极化性: 48.95892 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: 4.45
• LOG S: -2.12
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4