4-[(3-methylthiophen-2-yl)methyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 841311
• 分子式: C20H20N2O2S
• 平均质量: 352.45
• 单一同位素质量: 352.12454889
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)Cc1c(ccs1)C
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1sccc1C)c1cccnc1
• InChI: InChI=1S/C20H20N2O2S/c1-14-4-8-25-19(14)13-22-6-7-24-20-17(12-22)9-16(10-18(20)23)15-3-2-5-21-11-15/h2-5,8-11,23H,6-7,12-13H2,1H3
• InChIKey: OZORKXNONBQNQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.608974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7325735
• LogD (pH = 7.4): 3.443039
• Log P: 3.8622098
• 摩尔折射率: 100.5988 cm^3
• 极化性: 39.82625 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -3.82
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3