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

• ChemBase编号: 630175
• 分子式: C26H33N3O5
• 平均质量: 467.55732
• 单一同位素质量: 467.24202117
• SMILES: N1(C(=O)COc2ccc(C(=O)C)cc2)Cc2c(OCC1)ccc(c2)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C26H33N3O5/c1-20(31)22-3-5-24(6-4-22)34-19-26(32)29-13-15-33-25-7-2-21(16-23(25)18-29)17-28-10-8-27(9-11-28)12-14-30/h2-7,16,30H,8-15,17-19H2,1H3
• InChIKey: ZMYRUBBQIGFUHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.469084
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5409212
• LogD (pH = 7.4): 0.22925639
• Log P: 0.98530614
• 摩尔折射率: 130.6161 cm^3
• 极化性: 50.529602 Å^3
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.15
• LOG S: -1.12
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 8