N-{4-[(7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]phenyl}acetamide

• ChemBase编号: 570932
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: c12CN(Cc3ccc(NC(=O)C)cc3)CCOc1ccc(c2)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C29H34N4O3/c1-22(34)31-26-7-4-23(5-8-26)19-33-15-16-35-29-9-6-24(17-25(29)21-33)20-32-13-10-27(11-14-32)36-28-3-2-12-30-18-28/h2-9,12,17-18,27H,10-11,13-16,19-21H2,1H3,(H,31,34)
• InChIKey: RSFLGCNHJMUYOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]phenyl}acetamide
• IUPAC传统名: N-{4-[(7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenyl}acetamide
• 别名: N-(4-{[7-{[4-(3-pyridinyloxy)-1-piperidinyl]methyl}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355076
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2008305
• LogD (pH = 7.4): 2.005978
• Log P: 2.9235654
• 摩尔折射率: 142.9405 cm^3
• 极化性: 54.85725 Å^3
• 极化表面积: 66.93 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: 1
• Log P: 3.52
• LOG S: -4.2
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 7