4-({4-[(4-ethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-3-ethylpiperazin-2-one

• ChemBase编号: 468113
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: N1(C(C(=O)NCC1)CC)Cc1cc2CN(Cc3ccc(cc3)OCC)CCOc2cc1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCOc2c(C1)cc(cc2)CN1CCNC(=O)C1CC
• InChI: InChI=1S/C25H33N3O3/c1-3-23-25(29)26-11-12-28(23)17-20-7-10-24-21(15-20)18-27(13-14-31-24)16-19-5-8-22(9-6-19)30-4-2/h5-10,15,23H,3-4,11-14,16-18H2,1-2H3,(H,26,29)
• InChIKey: SUZVNARYMSPLIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[(4-ethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-3-ethylpiperazin-2-one
• IUPAC传统名: 4-({4-[(4-ethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)-3-ethylpiperazin-2-one
• 别名: 4-{[4-(4-ethoxybenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-3-ethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.861954
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.78537875
• LogD (pH = 7.4): 2.9588914
• Log P: 3.2649314
• 摩尔折射率: 123.3144 cm^3
• 极化性: 48.011475 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.62
• LOG S: -1.64
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4