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

• ChemBase编号: 818694
• 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)Cc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CN1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C20H20N2O2S/c1-14-4-5-18(25-14)13-22-7-8-24-20-17(12-22)9-16(10-19(20)23)15-3-2-6-21-11-15/h2-6,9-11,23H,7-8,12-13H2,1H3
• InChIKey: KPCFWSOSQBGDTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methylthiophen-2-yl)methyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(5-methylthiophen-2-yl)methyl]-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(5-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: 9.606958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0261686
• LogD (pH = 7.4): 3.6712708
• Log P: 3.9946492
• 摩尔折射率: 100.6139 cm^3
• 极化性: 39.82985 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: 3.56
• LOG S: -4.02
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3