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

• ChemBase编号: 486617
• 分子式: C21H22N2O4S
• 平均质量: 398.47538
• 单一同位素质量: 398.13002819
• SMILES: c12c(c(cc(c3sccc3)c1)OC)OCCN(C2)Cc1ncc(c(c1)O)OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ncc(c(c1)O)OC)c1cccs1
• InChI: InChI=1S/C21H22N2O4S/c1-25-18-9-14(20-4-3-7-28-20)8-15-12-23(5-6-27-21(15)18)13-16-10-17(24)19(26-2)11-22-16/h3-4,7-11H,5-6,12-13H2,1-2H3,(H,22,24)
• InChIKey: NNHIPGGYOLREDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.410824
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7938306
• LogD (pH = 7.4): 2.974903
• Log P: 2.9791844
• 摩尔折射率: 107.9618 cm^3
• 极化性: 43.096645 Å^3
• 极化表面积: 64.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.92
• LOG S: -1.88
• 极化表面积: 64.05 Å^2
• 可自由旋转的化学键: 5