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

• ChemBase编号: 734971
• 分子式: C20H20N2O4S
• 平均质量: 384.4488
• 单一同位素质量: 384.11437813
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C(=O)C(O)CN)C3)csc2c1cccc2
• Canonical SMILES: NCC(C(=O)N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2)O
• InChI: InChI=1S/C20H20N2O4S/c21-9-17(24)20(25)22-5-6-26-19-13(10-22)7-12(8-16(19)23)15-11-27-18-4-2-1-3-14(15)18/h1-4,7-8,11,17,23-24H,5-6,9-10,21H2
• InChIKey: HDXVODVVNVDHOC-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]-2-hydroxypropan-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]-2-hydroxypropan-1-one
• 别名: 4-(3-amino-2-hydroxypropanoyl)-7-(1-benzothien-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.630247
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0779988
• LogD (pH = 7.4): 0.51302785
• Log P: 1.4200635
• 摩尔折射率: 103.2206 cm^3
• 极化性: 42.38884 Å^3
• 极化表面积: 96.02 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: 5
• 质子供体: 3
• Log P: 3.42
• LOG S: -4.92
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 3