2-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoacetamide

• ChemBase编号: 532771
• 分子式: C17H18N2O4S
• 平均质量: 346.40082
• 单一同位素质量: 346.09872807
• SMILES: N1(C(=O)C(=O)N)Cc2c(c(cc(c3sc(cc3)C)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C(=O)N)c1ccc(s1)C
• InChI: InChI=1S/C17H18N2O4S/c1-10-3-4-14(24-10)11-7-12-9-19(17(21)16(18)20)5-6-23-15(12)13(8-11)22-2/h3-4,7-8H,5-6,9H2,1-2H3,(H2,18,20)
• InChIKey: NFNOZKPBZHUJJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoacetamide
• IUPAC传统名: 2-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoacetamide
• 别名: 2-[9-methoxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 13.62562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8775551
• LogD (pH = 7.4): 1.8775554
• Log P: 1.8775551
• 摩尔折射率: 90.5288 cm^3
• 极化性: 35.794193 Å^3
• 极化表面积: 81.86 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: 1
• Log P: 1.21
• LOG S: -2.76
• 极化表面积: 81.86 Å^2
• 可自由旋转的化学键: 3