1-{4-[(3-methylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2-phenylethan-1-ol

• ChemBase编号: 482886
• 分子式: C23H25NO2S
• 平均质量: 379.5151
• 单一同位素质量: 379.16060005
• SMILES: c1(c(ccs1)C)CN1Cc2cc(C(Cc3ccccc3)O)ccc2OCC1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1sccc1C)Cc1ccccc1
• InChI: InChI=1S/C23H25NO2S/c1-17-9-12-27-23(17)16-24-10-11-26-22-8-7-19(14-20(22)15-24)21(25)13-18-5-3-2-4-6-18/h2-9,12,14,21,25H,10-11,13,15-16H2,1H3
• InChIKey: QPCCJETUSPUCGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-methylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2-phenylethan-1-ol
• IUPAC传统名: 1-{4-[(3-methylthiophen-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}-2-phenylethanol
• 别名: 1-{4-[(3-methyl-2-thienyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.356652
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7410824
• LogD (pH = 7.4): 4.477285
• Log P: 5.041774
• 摩尔折射率: 111.4923 cm^3
• 极化性: 42.985226 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.66
• LOG S: -4.78
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5