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

• ChemBase编号: 714501
• 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)Cc1nc(oc1)C
• Canonical SMILES: Cc1occ(n1)CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C19H20N2O3S/c1-12-3-4-18(25-12)14-7-15-9-21(10-16-11-24-13(2)20-16)5-6-23-19(15)17(22)8-14/h3-4,7-8,11,22H,5-6,9-10H2,1-2H3
• InChIKey: UIUZHAQYQMVVRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methyl-1,3-oxazol-4-yl)methyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(2-methyl-1,3-oxazol-4-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(2-methyl-1,3-oxazol-4-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: 9.52255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9130328
• LogD (pH = 7.4): 3.2141008
• Log P: 3.2230165
• 摩尔折射率: 97.3987 cm^3
• 极化性: 38.461613 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: 2.09
• LOG S: -2.58
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 3