4-benzyl-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 826445
• 分子式: C21H21NO2S
• 平均质量: 351.46194
• 单一同位素质量: 351.12929992
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)Cc1ccccc1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)Cc1ccccc1
• InChI: InChI=1S/C21H21NO2S/c1-15-7-8-20(25-15)17-11-18-14-22(13-16-5-3-2-4-6-16)9-10-24-21(18)19(23)12-17/h2-8,11-12,23H,9-10,13-14H2,1H3
• InChIKey: NMRUQJXMSNTRBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-benzyl-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-benzyl-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.525133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4273782
• LogD (pH = 7.4): 4.880829
• Log P: 5.076588
• 摩尔折射率: 102.7708 cm^3
• 极化性: 40.751774 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.13
• LOG S: -4.28
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3