N-{2-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}acetamide

• ChemBase编号: 600218
• 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)c1)O)OCCN(C2)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C18H22N2O3S/c1-12-3-4-17(24-12)14-9-15-11-20(6-5-19-13(2)21)7-8-23-18(15)16(22)10-14/h3-4,9-10,22H,5-8,11H2,1-2H3,(H,19,21)
• InChIKey: ZNDIRIQFPYXGJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}acetamide
• 别名: N-{2-[9-hydroxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}acetamide

理论计算性质

JChem

• 极化性: 37.859673 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.523003
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4192753
• LogD (pH = 7.4): 2.3288062
• Log P: 2.3739781
• 摩尔折射率: 95.5518 cm^3

Provided by Chembridge

• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.05