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

• ChemBase编号: 375380
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: C(=O)(N1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1)N1CCCCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)N1CCCCC1
• InChI: InChI=1S/C20H24N2O3S/c1-14-5-6-18(26-14)15-11-16-13-22(9-10-25-19(16)17(23)12-15)20(24)21-7-3-2-4-8-21/h5-6,11-12,23H,2-4,7-10,13H2,1H3
• InChIKey: ZLLMNJXTBXZMPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.520992
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5431411
• LogD (pH = 7.4): 3.5399308
• Log P: 3.5431824
• 摩尔折射率: 103.0415 cm^3
• 极化性: 40.424686 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.68
• LOG S: -5.06
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 1