4-[(4-methoxynaphthalen-1-yl)methyl]-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 712453
• 分子式: C25H23NO3S
• 平均质量: 417.52002
• 单一同位素质量: 417.1398646
• SMILES: c12c(c(cc(c3sccc3)c1)O)OCCN(C2)Cc1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1CCOc2c(C1)cc(cc2O)c1cccs1
• InChI: InChI=1S/C25H23NO3S/c1-28-23-9-8-17(20-5-2-3-6-21(20)23)15-26-10-11-29-25-19(16-26)13-18(14-22(25)27)24-7-4-12-30-24/h2-9,12-14,27H,10-11,15-16H2,1H3
• InChIKey: OTCTWRMUXSTWCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxynaphthalen-1-yl)methyl]-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(4-methoxynaphthalen-1-yl)methyl]-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(4-methoxy-1-naphthyl)methyl]-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.522161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3440745
• LogD (pH = 7.4): 4.945222
• Log P: 5.262533
• 摩尔折射率: 120.6279 cm^3
• 极化性: 49.045887 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: 5.74
• LOG S: -5.26
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 3