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

• ChemBase编号: 497834
• 分子式: C28H34N2O4
• 平均质量: 462.58056
• 单一同位素质量: 462.25185758
• SMILES: c12CN(Cc3oc(cc3)CO)CCOc1ccc(c2)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: OCc1ccc(o1)CN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C28H34N2O4/c31-20-27-8-7-26(34-27)19-30-14-15-32-28-9-6-23(16-24(28)18-30)17-29-12-10-25(11-13-29)33-21-22-4-2-1-3-5-22/h1-9,16,25,31H,10-15,17-21H2
• InChIKey: GSAFOVVVXZZIOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.726007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8079684
• LogD (pH = 7.4): 2.0055459
• Log P: 3.1498735
• 摩尔折射率: 134.4226 cm^3
• 极化性: 52.045906 Å^3
• 极化表面积: 58.31 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: 3.49
• LOG S: -4.02
• 极化表面积: 58.31 Å^2
• 可自由旋转的化学键: 8