(4-{2-methylthieno[2,3-d]pyrimidin-4-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol

• ChemBase编号: 543775
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: c1(c2c(nc(n1)C)scc2)N1Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C17H17N3O2S/c1-11-18-16(14-4-7-23-17(14)19-11)20-5-6-22-15-3-2-12(10-21)8-13(15)9-20/h2-4,7-8,21H,5-6,9-10H2,1H3
• InChIKey: OMWLYPCSLMHQGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{2-methylthieno[2,3-d]pyrimidin-4-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol
• IUPAC传统名: (4-{2-methylthieno[2,3-d]pyrimidin-4-yl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methanol
• 别名: [4-(2-methylthieno[2,3-d]pyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.991121
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0957549
• LogD (pH = 7.4): 3.1907434
• Log P: 3.1921027
• 摩尔折射率: 91.3042 cm^3
• 极化性: 34.47807 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: 1.87
• LOG S: -3.18
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2