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

• ChemBase编号: 695286
• 分子式: C25H21ClN2O3
• 平均质量: 432.89884
• 单一同位素质量: 432.12407022
• SMILES: c12c(c(cc(c1)c1ncccc1)O)OCCN(C2)Cc1oc(cc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1ccc(o1)CN1CCOc2c(C1)cc(cc2O)c1ccccn1
• InChI: InChI=1S/C25H21ClN2O3/c26-20-6-4-17(5-7-20)24-9-8-21(31-24)16-28-11-12-30-25-19(15-28)13-18(14-23(25)29)22-3-1-2-10-27-22/h1-10,13-14,29H,11-12,15-16H2
• InChIKey: RTCOYZIZJQZLBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.456985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4894788
• LogD (pH = 7.4): 4.894056
• Log P: 5.053275
• 摩尔折射率: 120.5051 cm^3
• 极化性: 49.11583 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.61
• LOG S: -6.0
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 4