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

• ChemBase编号: 380770
• 分子式: C28H34N4O3
• 平均质量: 474.59456
• 单一同位素质量: 474.26309097
• SMILES: N1(c2ncccc2)CCN(Cc2cc3CN(Cc4cc(OCCO)ccc4)CCOc3cc2)CC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C28H34N4O3/c33-15-17-34-26-5-3-4-23(19-26)21-31-14-16-35-27-8-7-24(18-25(27)22-31)20-30-10-12-32(13-11-30)28-6-1-2-9-29-28/h1-9,18-19,33H,10-17,20-22H2
• InChIKey: GRNFFPITGCSDFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(7-{[4-(pyridin-2-yl)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-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenoxy}ethanol
• 别名: 2-(3-{[7-{[4-(2-pyridinyl)-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): -0.0057232413
• LogD (pH = 7.4): 3.024834
• Log P: 3.5185678
• 摩尔折射率: 139.7109 cm^3
• 极化性: 53.57685 Å^3
• 极化表面积: 61.3 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: 6
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.85
• 极化表面积: 61.3 Å^2
• 可自由旋转的化学键: 8