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

• ChemBase编号: 681219
• 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)C(C(=O)NC)C)csc2c1cccc2
• Canonical SMILES: CNC(=O)C(N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2)C
• InChI: InChI=1S/C21H22N2O3S/c1-13(21(25)22-2)23-7-8-26-20-15(11-23)9-14(10-18(20)24)17-12-27-19-6-4-3-5-16(17)19/h3-6,9-10,12-13,24H,7-8,11H2,1-2H3,(H,22,25)
• InChIKey: DRORMYBEZXCMAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-methylpropanamide
• IUPAC传统名: 2-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methylpropanamide
• 别名: 2-[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: 9.599583
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.47966
• LogD (pH = 7.4): 3.2385037
• Log P: 3.2686121
• 摩尔折射率: 106.8495 cm^3
• 极化性: 43.629185 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 4.5
• LOG S: -5.83
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3