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

• ChemBase编号: 646439
• 分子式: C25H23NO3S
• 平均质量: 417.52002
• 单一同位素质量: 417.1398646
• SMILES: c1(c2cc3c(c(c2)OC)OCCN(C3)Cc2ccc(cc2)O)csc2c1cccc2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(cc1)O)c1csc2c1cccc2
• InChI: InChI=1S/C25H23NO3S/c1-28-23-13-18(22-16-30-24-5-3-2-4-21(22)24)12-19-15-26(10-11-29-25(19)23)14-17-6-8-20(27)9-7-17/h2-9,12-13,16,27H,10-11,14-15H2,1H3
• InChIKey: HAUVEXGECZZMMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.492401
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5762956
• LogD (pH = 7.4): 5.115722
• Log P: 5.371933
• 摩尔折射率: 120.6279 cm^3
• 极化性: 49.052174 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.71
• LOG S: -5.45
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 3