3-[(7-{[4-(benzyloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]phenol

• ChemBase编号: 863682
• 分子式: C29H34N2O3
• 平均质量: 458.59186
• 单一同位素质量: 458.25694296
• SMILES: c12CN(Cc3cc(O)ccc3)CCOc1ccc(c2)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C29H34N2O3/c32-27-8-4-7-24(18-27)20-31-15-16-33-29-10-9-25(17-26(29)21-31)19-30-13-11-28(12-14-30)34-22-23-5-2-1-3-6-23/h1-10,17-18,28,32H,11-16,19-22H2
• InChIKey: KLYRQSCEPFVMBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(7-{[4-(benzyloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]phenol
• IUPAC传统名: 3-[(7-{[4-(benzyloxy)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenol
• 别名: 3-{[7-{[4-(benzyloxy)-1-piperidinyl]methyl}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.462341
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5301724
• LogD (pH = 7.4): 3.4591885
• Log P: 4.384368
• 摩尔折射率: 137.3192 cm^3
• 极化性: 53.356915 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 4.69
• LOG S: -4.47
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7