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

• ChemBase编号: 513656
• 分子式: C21H26N2O4S
• 平均质量: 402.50714
• 单一同位素质量: 402.16132832
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OC)OCCN(C(=O)CC(NC(=O)C)C)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CC(NC(=O)C)C)c1ccc(s1)C
• InChI: InChI=1S/C21H26N2O4S/c1-13(22-15(3)24)9-20(25)23-7-8-27-21-17(12-23)10-16(11-18(21)26-4)19-6-5-14(2)28-19/h5-6,10-11,13H,7-9,12H2,1-4H3,(H,22,24)
• InChIKey: XBQOTSRIHBUVFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.346259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2732081
• LogD (pH = 7.4): 2.2732081
• Log P: 2.2732081
• 摩尔折射率: 108.8334 cm^3
• 极化性: 43.145058 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -4.04
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5