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

• ChemBase编号: 424640
• 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(NC)(C)C)C3)csc2c1cccc2
• Canonical SMILES: CNC(C(=O)N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2)(C)C
• InChI: InChI=1S/C22H24N2O3S/c1-22(2,23-3)21(26)24-8-9-27-20-15(12-24)10-14(11-18(20)25)17-13-28-19-7-5-4-6-16(17)19/h4-7,10-11,13,23,25H,8-9,12H2,1-3H3
• InChIKey: QRAYLUIUVHYATB-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-methyl-2-(methylamino)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-methyl-2-(methylamino)propan-1-one
• 别名: 7-(1-benzothien-3-yl)-4-[2-methyl-2-(methylamino)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.699556
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4872981
• LogD (pH = 7.4): 1.9292209
• Log P: 3.1437552
• 摩尔折射率: 111.1648 cm^3
• 极化性: 45.47426 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: 4.33
• LOG S: -5.79
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3