4-(3,6-dimethylpyrazin-2-yl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 780271
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: N1(c2nc(cnc2C)C)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)C
• InChI: InChI=1S/C20H21N3O2S/c1-12-10-21-14(3)20(22-12)23-6-7-25-19-16(11-23)8-15(9-17(19)24)18-5-4-13(2)26-18/h4-5,8-10,24H,6-7,11H2,1-3H3
• InChIKey: YTXRPEPQESOZPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,6-dimethylpyrazin-2-yl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(3,6-dimethylpyrazin-2-yl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(3,6-dimethylpyrazin-2-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: 9.521247
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6645324
• LogD (pH = 7.4): 3.6618323
• Log P: 3.6650884
• 摩尔折射率: 103.8394 cm^3
• 极化性: 40.229694 Å^3
• 极化表面积: 58.48 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: 3.7
• LOG S: -5.04
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2