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

• ChemBase编号: 704990
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C1)C(=O)CCCN
• Canonical SMILES: NCCCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C18H22N2O3S/c1-12-4-5-16(24-12)13-9-14-11-20(17(22)3-2-6-19)7-8-23-18(14)15(21)10-13/h4-5,9-10,21H,2-3,6-8,11,19H2,1H3
• InChIKey: MXGUPRKXQZPGKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-1-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]butan-1-one
• IUPAC传统名: 4-amino-1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butan-1-one
• 别名: 4-(4-aminobutanoyl)-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.39436
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.83218485
• LogD (pH = 7.4): -0.17328374
• Log P: 1.4281942
• 摩尔折射率: 95.2435 cm^3
• 极化性: 37.85961 Å^3
• 极化表面积: 75.79 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: 2
• Log P: 1.85
• LOG S: -3.31
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 4