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

• ChemBase编号: 601003
• 分子式: C20H20N2O3S
• 平均质量: 368.4494
• 单一同位素质量: 368.11946351
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C(=O)CCN)C3)csc2c1cccc2
• Canonical SMILES: NCCC(=O)N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C20H20N2O3S/c21-6-5-19(24)22-7-8-25-20-14(11-22)9-13(10-17(20)23)16-12-26-18-4-2-1-3-15(16)18/h1-4,9-10,12,23H,5-8,11,21H2
• InChIKey: NADRELXSUJEZGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one
• IUPAC传统名: 3-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
• 别名: 4-beta-alanyl-7-(1-benzothien-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.723715
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5853804
• LogD (pH = 7.4): 0.64832026
• Log P: 1.8992709
• 摩尔折射率: 101.8824 cm^3
• 极化性: 41.784153 Å^3
• 极化表面积: 75.79 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: 3.51
• LOG S: -4.88
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 3