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

• ChemBase编号: 603221
• 分子式: C26H28ClN5O3
• 平均质量: 493.98522
• 单一同位素质量: 493.18806746
• SMILES: N1(C(=O)COc2ccc(Cl)cc2)Cc2c(OCC1)ccc(c2)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: Clc1ccc(cc1)OCC(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C26H28ClN5O3/c27-22-3-5-23(6-4-22)35-19-25(33)32-14-15-34-24-7-2-20(16-21(24)18-32)17-30-10-12-31(13-11-30)26-28-8-1-9-29-26/h1-9,16H,10-15,17-19H2
• InChIKey: BPWPXIYIVDXWLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenoxy)-1-(7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 2-(4-chlorophenoxy)-1-(7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• 别名: 4-[(4-chlorophenoxy)acetyl]-7-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 16.520784
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.7635919
• LogD (pH = 7.4): 3.1921458
• Log P: 3.3682013
• 摩尔折射率: 135.8346 cm^3
• 极化性: 51.7792 Å^3
• 极化表面积: 71.03 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: 3.07
• LOG S: -3.86
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6