2-{[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-4-methoxyphenol

• ChemBase编号: 395967
• 分子式: C29H29NO5S
• 平均质量: 503.60926
• 单一同位素质量: 503.17664403
• SMILES: c1(c2cc3c(c(c2)OC2CCOC2)OCCN(C3)Cc2c(ccc(c2)OC)O)csc2c1cccc2
• Canonical SMILES: COc1ccc(c(c1)CN1CCOc2c(C1)cc(cc2OC1COCC1)c1csc2c1cccc2)O
• InChI: InChI=1S/C29H29NO5S/c1-32-22-6-7-26(31)20(13-22)15-30-9-11-34-29-21(16-30)12-19(14-27(29)35-23-8-10-33-17-23)25-18-36-28-5-3-2-4-24(25)28/h2-7,12-14,18,23,31H,8-11,15-17H2,1H3
• InChIKey: LONMATFBQYRVEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-4-methoxyphenol
• IUPAC传统名: 2-{[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}-4-methoxyphenol
• 别名: 2-{[7-(1-benzothien-3-yl)-9-(tetrahydro-3-furanyloxy)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}-4-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.18182
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8704848
• LogD (pH = 7.4): 4.5781226
• Log P: 4.8701844
• 摩尔折射率: 140.7012 cm^3
• 极化性: 57.007862 Å^3
• 极化表面积: 60.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.55
• LOG S: -5.31
• 极化表面积: 60.39 Å^2
• 可自由旋转的化学键: 5