3-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-methylpropanamide

• ChemBase编号: 524857
• 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(C3)CCC(=O)NC)csc2c1cccc2
• Canonical SMILES: CNC(=O)CCN1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C21H22N2O3S/c1-22-20(25)6-7-23-8-9-26-21-15(12-23)10-14(11-18(21)24)17-13-27-19-5-3-2-4-16(17)19/h2-5,10-11,13,24H,6-9,12H2,1H3,(H,22,25)
• InChIKey: MSRLXKJAZLTGSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.60642
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8032712
• LogD (pH = 7.4): 2.490338
• Log P: 2.8198335
• 摩尔折射率: 107.055 cm^3
• 极化性: 43.62919 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 3.66
• LOG S: -5.11
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4