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

• ChemBase编号: 476843
• 分子式: C19H20N2O3S
• 平均质量: 356.4387
• 单一同位素质量: 356.11946351
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)Cc1onc(c1)C
• Canonical SMILES: Cc1noc(c1)CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C19H20N2O3S/c1-12-7-16(24-20-12)11-21-5-6-23-19-15(10-21)8-14(9-17(19)22)18-4-3-13(2)25-18/h3-4,7-9,22H,5-6,10-11H2,1-2H3
• InChIKey: FKZIMNWEMZCUSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.522826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.669257
• LogD (pH = 7.4): 3.4592586
• Log P: 3.492505
• 摩尔折射率: 98.6818 cm^3
• 极化性: 38.462456 Å^3
• 极化表面积: 58.73 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: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.89
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 3