1-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(dimethylamino)ethan-1-one

• ChemBase编号: 818739
• 分子式: C21H22N2O3S
• 平均质量: 382.47598
• 单一同位素质量: 382.13511357
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C(=O)CN(C)C)C3)csc2c1cccc2
• Canonical SMILES: CN(CC(=O)N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2)C
• InChI: InChI=1S/C21H22N2O3S/c1-22(2)12-20(25)23-7-8-26-21-15(11-23)9-14(10-18(21)24)17-13-27-19-6-4-3-5-16(17)19/h3-6,9-10,13,24H,7-8,11-12H2,1-2H3
• InChIKey: XFSYYZJSXDCJKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(dimethylamino)ethan-1-one
• IUPAC传统名: 1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(dimethylamino)ethanone
• 别名: 7-(1-benzothien-3-yl)-4-(N,N-dimethylglycyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.601437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.93377846
• LogD (pH = 7.4): 2.5677917
• Log P: 2.9235241
• 摩尔折射率: 107.2523 cm^3
• 极化性: 43.629124 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 4.12
• LOG S: -5.51
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3