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

• ChemBase编号: 612629
• 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)C1CNCCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)C1CCCNC1
• InChI: InChI=1S/C19H24N2O2S/c1-13-4-5-18(24-13)14-9-15-12-21(16-3-2-6-20-11-16)7-8-23-19(15)17(22)10-14/h4-5,9-10,16,20,22H,2-3,6-8,11-12H2,1H3
• InChIKey: BCDWGEYIVFFUPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.36989
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.12774722
• LogD (pH = 7.4): 1.0851731
• Log P: 2.6809669
• 摩尔折射率: 98.0938 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: 3.14
• LOG S: -3.38
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 2