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

• ChemBase编号: 632667
• 分子式: C29H35N3O4
• 平均质量: 489.6059
• 单一同位素质量: 489.26275662
• SMILES: c12CN(Cc3cc(OCCO)ccc3)CCOc1ccc(c2)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C29H35N3O4/c33-14-16-34-27-4-1-3-23(18-27)21-32-13-15-35-29-7-6-24(17-25(29)22-32)20-31-11-8-26(9-12-31)36-28-5-2-10-30-19-28/h1-7,10,17-19,26,33H,8-9,11-16,20-22H2
• InChIKey: ZXZFLHNVCMKSQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(7-{[4-(pyridin-3-yloxy)piperidin-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-3-yloxy)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenoxy}ethanol
• 别名: 2-(3-{[7-{[4-(3-pyridinyloxy)-1-piperidinyl]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): -1.1570008
• LogD (pH = 7.4): 1.969247
• Log P: 2.8380818
• 摩尔折射率: 140.833 cm^3
• 极化性: 54.953907 Å^3
• 极化表面积: 67.29 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: 3.54
• LOG S: -3.48
• 极化表面积: 67.29 Å^2
• 可自由旋转的化学键: 9