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

• ChemBase编号: 477030
• 分子式: C24H23NO4S
• 平均质量: 421.50872
• 单一同位素质量: 421.13477922
• SMILES: c12Oc3c(Sc1cccc2c1cc2c(c(c1)O)OCCN(C2)CCCO)cccc3
• Canonical SMILES: OCCCN1CCOc2c(C1)cc(cc2O)c1cccc2c1Oc1ccccc1S2
• InChI: InChI=1S/C24H23NO4S/c26-11-4-9-25-10-12-28-23-17(15-25)13-16(14-19(23)27)18-5-3-8-22-24(18)29-20-6-1-2-7-21(20)30-22/h1-3,5-8,13-14,26-27H,4,9-12,15H2
• InChIKey: DHINJOQAJFCDEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.58075
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1878378
• LogD (pH = 7.4): 3.7442281
• Log P: 4.014755
• 摩尔折射率: 120.2366 cm^3
• 极化性: 47.673656 Å^3
• 极化表面积: 62.16 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: 2
• Log P: 3.86
• LOG S: -4.56
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 4