4-{furo[3,2-c]pyridin-4-yl}-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 644055
• 分子式: C21H18N2O3S
• 平均质量: 378.44422
• 单一同位素质量: 378.10381345
• SMILES: c1(c2c(occ2)ccn1)N1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)c1nccc2c1cco2
• InChI: InChI=1S/C21H18N2O3S/c1-13-2-3-19(27-13)14-10-15-12-23(7-9-26-20(15)17(24)11-14)21-16-5-8-25-18(16)4-6-22-21/h2-6,8,10-11,24H,7,9,12H2,1H3
• InChIKey: DXCHBFSSEGOBGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{furo[3,2-c]pyridin-4-yl}-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-{furo[3,2-c]pyridin-4-yl}-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-furo[3,2-c]pyridin-4-yl-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.521277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5618386
• LogD (pH = 7.4): 4.7722826
• Log P: 4.779144
• 摩尔折射率: 105.6544 cm^3
• 极化性: 41.981358 Å^3
• 极化表面积: 58.73 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: 1
• Log P: 3.81
• LOG S: -5.21
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 2