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

• ChemBase编号: 838372
• 分子式: C26H25NO4S
• 平均质量: 447.546
• 单一同位素质量: 447.15042929
• SMILES: c1(c2cc3c(c(c2)OC)OCCN(C3)Cc2c(ccc(c2)OC)O)csc2c1cccc2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cc(OC)ccc1O)c1csc2c1cccc2
• InChI: InChI=1S/C26H25NO4S/c1-29-20-7-8-23(28)18(12-20)14-27-9-10-31-26-19(15-27)11-17(13-24(26)30-2)22-16-32-25-6-4-3-5-21(22)25/h3-8,11-13,16,28H,9-10,14-15H2,1-2H3
• InChIKey: CDEBUQZZZUFMFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.182359
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9640725
• LogD (pH = 7.4): 4.673002
• Log P: 4.9667945
• 摩尔折射率: 127.0911 cm^3
• 极化性: 51.539093 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.8
• LOG S: -5.17
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 3