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

• ChemBase编号: 515602
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C1)C1CCNCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)C1CCNCC1
• InChI: InChI=1S/C19H24N2O2S/c1-13-2-3-18(24-13)14-10-15-12-21(16-4-6-20-7-5-16)8-9-23-19(15)17(22)11-14/h2-3,10-11,16,20,22H,4-9,12H2,1H3
• InChIKey: NBWZLRLCXCKYGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.444432
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.015814
• LogD (pH = 7.4): 0.38677016
• Log P: 2.1160314
• 摩尔折射率: 98.3146 cm^3
• 极化性: 39.30109 Å^3
• 极化表面积: 44.73 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: 4
• 质子供体: 2
• Log P: 2.89
• LOG S: -3.17
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 2