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

• ChemBase编号: 501451
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: N1(C(=O)COc2ccc(cc2)C)Cc2c(OCC1)ccc(c2)CN1CCN(Cc2ncccc2)CC1
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C29H34N4O3/c1-23-5-8-27(9-6-23)36-22-29(34)33-16-17-35-28-10-7-24(18-25(28)20-33)19-31-12-14-32(15-13-31)21-26-4-2-3-11-30-26/h2-11,18H,12-17,19-22H2,1H3
• InChIKey: WRTHJIYSWIQBOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylphenoxy)-1-(7-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 2-(4-methylphenoxy)-1-(7-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• 别名: 4-[(4-methylphenoxy)acetyl]-7-{[4-(2-pyridinylmethyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2248875
• LogD (pH = 7.4): 2.8686328
• Log P: 3.2194545
• 摩尔折射率: 140.8957 cm^3
• 极化性: 54.7913 Å^3
• 极化表面积: 58.14 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: 6
• 质子供体: 0
• Log P: 3.79
• LOG S: -2.4
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 7