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

• ChemBase编号: 795459
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: N1(Cc2cc(C(c3ccccc3)OCC)ccc2OCC1)C1CCN(C(=O)C)CC1
• Canonical SMILES: CCOC(c1ccccc1)c1ccc2c(c1)CN(CCO2)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C25H32N2O3/c1-3-29-25(20-7-5-4-6-8-20)21-9-10-24-22(17-21)18-27(15-16-30-24)23-11-13-26(14-12-23)19(2)28/h4-10,17,23,25H,3,11-16,18H2,1-2H3
• InChIKey: GMQGYVGHQWWIME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{7-[ethoxy(phenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}piperidin-1-yl)ethanone
• 别名: 4-(1-acetyl-4-piperidinyl)-7-[ethoxy(phenyl)methyl]-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): 0.900883
• LogD (pH = 7.4): 2.5225823
• Log P: 2.8559718
• 摩尔折射率: 119.4157 cm^3
• 极化性: 46.497356 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.05
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3