7-(phenoxathiin-4-yl)-4-(pyridin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 531964
• 分子式: C27H22N2O3S
• 平均质量: 454.54018
• 单一同位素质量: 454.13511357
• SMILES: c12Oc3c(Sc1cccc2c1cc2c(c(c1)O)OCCN(C2)Cc1ccncc1)cccc3
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1ccncc1)c1cccc2c1Oc1ccccc1S2
• InChI: InChI=1S/C27H22N2O3S/c30-22-15-19(21-4-3-7-25-27(21)32-23-5-1-2-6-24(23)33-25)14-20-17-29(12-13-31-26(20)22)16-18-8-10-28-11-9-18/h1-11,14-15,30H,12-13,16-17H2
• InChIKey: YLEVDDOGVKIHJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(phenoxathiin-4-yl)-4-(pyridin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(phenoxathiin-4-yl)-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(4-phenoxathiinyl)-4-(4-pyridinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.578108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8742738
• LogD (pH = 7.4): 5.060101
• Log P: 5.151698
• 摩尔折射率: 131.5346 cm^3
• 极化性: 52.087833 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.81
• LOG S: -5.77
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 3