4-{[5-(4-chlorophenyl)furan-2-yl]methyl}-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 438733
• 分子式: C25H21ClN2O3
• 平均质量: 432.89884
• 单一同位素质量: 432.12407022
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)Cc1oc(cc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1ccc(o1)CN1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C25H21ClN2O3/c26-21-5-3-17(4-6-21)24-8-7-22(31-24)16-28-10-11-30-25-20(15-28)12-19(13-23(25)29)18-2-1-9-27-14-18/h1-9,12-14,29H,10-11,15-16H2
• InChIKey: NPLIIPKSSDODNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(4-chlorophenyl)furan-2-yl]methyl}-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-{[5-(4-chlorophenyl)furan-2-yl]methyl}-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-{[5-(4-chlorophenyl)-2-furyl]methyl}-7-(3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.604713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0094202
• LogD (pH = 7.4): 4.482705
• Log P: 4.6674247
• 摩尔折射率: 120.8771 cm^3
• 极化性: 49.113976 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.4
• LOG S: -5.72
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 4