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

• ChemBase编号: 462600
• 分子式: C22H24N2O3S
• 平均质量: 396.50256
• 单一同位素质量: 396.15076364
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)CCC(=O)N(C)C)csc2c1cccc2
• Canonical SMILES: O=C(N(C)C)CCN1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C22H24N2O3S/c1-23(2)21(26)7-8-24-9-10-27-22-16(13-24)11-15(12-19(22)25)18-14-28-20-6-4-3-5-17(18)20/h3-6,11-12,14,25H,7-10,13H2,1-2H3
• InChIKey: KXRBKUISRAZLCX-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,N-dimethylpropanamide
• IUPAC传统名: 3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N,N-dimethylpropanamide
• 别名: 3-[7-(1-benzothien-3-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N,N-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 9.607436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97092694
• LogD (pH = 7.4): 2.6752973
• Log P: 3.0406232
• 摩尔折射率: 111.9517 cm^3
• 极化性: 45.47432 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 3.96
• LOG S: -5.47
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4