4-methoxy-2-{[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}phenol

• ChemBase编号: 316553
• 分子式: C28H33NO5S
• 平均质量: 495.63032
• 单一同位素质量: 495.20794416
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OCC1OCCCC1)OCCN(C2)Cc1c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCOc2c(C1)cc(cc2OCC1CCCCO1)c1ccc(s1)C)O
• InChI: InChI=1S/C28H33NO5S/c1-19-6-9-27(35-19)20-13-22-17-29(16-21-14-23(31-2)7-8-25(21)30)10-12-33-28(22)26(15-20)34-18-24-5-3-4-11-32-24/h6-9,13-15,24,30H,3-5,10-12,16-18H2,1-2H3
• InChIKey: SQHIFOVPIVXIIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-2-{[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}phenol
• IUPAC传统名: 4-methoxy-2-{[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}phenol
• 别名: 4-methoxy-2-{[7-(5-methyl-2-thienyl)-9-(tetrahydro-2H-pyran-2-ylmethoxy)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.167607
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5455484
• LogD (pH = 7.4): 5.20276
• Log P: 5.4394097
• 摩尔折射率: 138.5529 cm^3
• 极化性: 54.92454 Å^3
• 极化表面积: 60.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.92
• LOG S: -6.23
• 极化表面积: 60.39 Å^2
• 可自由旋转的化学键: 6