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

• ChemBase编号: 351790
• 分子式: C29H36N4O3
• 平均质量: 488.62114
• 单一同位素质量: 488.27874103
• SMILES: c12CN(Cc3cc(OCCO)ccc3)CCOc1ccc(c2)CN1CCN(Cc2ncccc2)CC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCOc2c(C1)cc(cc2)CN1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C29H36N4O3/c34-15-17-35-28-6-3-4-24(19-28)21-33-14-16-36-29-8-7-25(18-26(29)22-33)20-31-10-12-32(13-11-31)23-27-5-1-2-9-30-27/h1-9,18-19,34H,10-17,20-23H2
• InChIKey: QMJVSVIJWHSDSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(7-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]phenoxy}ethan-1-ol
• IUPAC传统名: 2-{3-[(7-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenoxy}ethanol
• 别名: 2-(3-{[7-{[4-(2-pyridinylmethyl)-1-piperazinyl]methyl}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.72104853
• LogD (pH = 7.4): 2.275136
• Log P: 2.8389351
• 摩尔折射率: 142.9893 cm^3
• 极化性: 55.809834 Å^3
• 极化表面积: 61.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.31
• LOG S: -2.16
• 极化表面积: 61.3 Å^2
• 可自由旋转的化学键: 9