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

• ChemBase编号: 390494
• 分子式: C25H21NO4S
• 平均质量: 431.50354
• 单一同位素质量: 431.11912916
• SMILES: c12Oc3c(Sc1cccc2c1cc2c(c(c1)O)OCCN(C(=O)C1CC1)C2)cccc3
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccc2c1Oc1ccccc1S2)C1CC1
• InChI: InChI=1S/C25H21NO4S/c27-19-13-16(12-17-14-26(10-11-29-23(17)19)25(28)15-8-9-15)18-4-3-7-22-24(18)30-20-5-1-2-6-21(20)31-22/h1-7,12-13,15,27H,8-11,14H2
• InChIKey: CWHHQDLZYNDIEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.575796
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6515517
• LogD (pH = 7.4): 4.6487203
• Log P: 4.651588
• 摩尔折射率: 120.7493 cm^3
• 极化性: 47.83846 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.88
• LOG S: -5.58
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 2