1-[4-({4-[(2,6-dimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 481835
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: c1(CN2Cc3c(OCC2)ccc(c3)CN2CCN(C(=O)C)CC2)c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1CN1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C)OC
• InChI: InChI=1S/C25H33N3O4/c1-19(29)28-11-9-26(10-12-28)16-20-7-8-23-21(15-20)17-27(13-14-32-23)18-22-24(30-2)5-4-6-25(22)31-3/h4-8,15H,9-14,16-18H2,1-3H3
• InChIKey: WCWNNHFYPUDUPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[(2,6-dimethoxyphenyl)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-[(2,6-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-(2,6-dimethoxybenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.29389206
• LogD (pH = 7.4): 1.8226504
• Log P: 2.0099876
• 摩尔折射率: 125.4979 cm^3
• 极化性: 48.683815 Å^3
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.06
• LOG S: -0.22
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 4