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

• ChemBase编号: 725364
• 分子式: C21H19NO3S
• 平均质量: 365.44546
• 单一同位素质量: 365.10856447
• SMILES: N1(C(=O)c2ccccc2)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)C(=O)c1ccccc1
• InChI: InChI=1S/C21H19NO3S/c1-14-7-8-19(26-14)16-11-17-13-22(9-10-25-20(17)18(23)12-16)21(24)15-5-3-2-4-6-15/h2-8,11-12,23H,9-10,13H2,1H3
• InChIKey: SAEKAGVGEPSTAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.521093
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4331427
• LogD (pH = 7.4): 4.429933
• Log P: 4.433184
• 摩尔折射率: 103.0999 cm^3
• 极化性: 40.18558 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.36
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2