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

• ChemBase编号: 362531
• 分子式: C21H22N2O3S
• 平均质量: 382.47598
• 单一同位素质量: 382.13511357
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)Cc1c(nccc1)OC
• Canonical SMILES: COc1ncccc1CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C21H22N2O3S/c1-14-5-6-19(27-14)16-10-17-13-23(8-9-26-20(17)18(24)11-16)12-15-4-3-7-22-21(15)25-2/h3-7,10-11,24H,8-9,12-13H2,1-2H3
• InChIKey: IVEDGFJGYGKCGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methoxypyridin-3-yl)methyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(2-methoxypyridin-3-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(2-methoxypyridin-3-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: 9.522769
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5435236
• LogD (pH = 7.4): 4.267645
• Log P: 4.295702
• 摩尔折射率: 107.3906 cm^3
• 极化性: 42.342773 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.24
• LOG S: -3.75
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4