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

• ChemBase编号: 539055
• 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(C(=O)C(N(C)C)C)C3)csc2c1cccc2
• Canonical SMILES: CN(C(C(=O)N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2)C)C
• InChI: InChI=1S/C22H24N2O3S/c1-14(23(2)3)22(26)24-8-9-27-21-16(12-24)10-15(11-19(21)25)18-13-28-20-7-5-4-6-17(18)20/h4-7,10-11,13-14,25H,8-9,12H2,1-3H3
• InChIKey: OKKUFTMWRSYHBU-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)propan-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)propan-1-one
• 别名: 7-(1-benzothien-3-yl)-4-[2-(dimethylamino)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.60494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2116425
• LogD (pH = 7.4): 2.9406798
• Log P: 3.3687282
• 摩尔折射率: 111.7462 cm^3
• 极化性: 45.47426 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: 4.47
• LOG S: -5.91
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3