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

• ChemBase编号: 349270
• 分子式: C20H24N2O4S
• 平均质量: 388.48056
• 单一同位素质量: 388.14567826
• SMILES: N1(C(=O)C(=O)NC(C)C)Cc2c(c(cc(c3sc(cc3)C)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C(=O)NC(C)C)c1ccc(s1)C
• InChI: InChI=1S/C20H24N2O4S/c1-12(2)21-19(23)20(24)22-7-8-26-18-15(11-22)9-14(10-16(18)25-4)17-6-5-13(3)27-17/h5-6,9-10,12H,7-8,11H2,1-4H3,(H,21,23)
• InChIKey: GNHWFNKTDIPXGX-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-oxo-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-2-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoacetamide
• 别名: N-isopropyl-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: 12.836851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8746142
• LogD (pH = 7.4): 2.8746128
• Log P: 2.8746142
• 摩尔折射率: 104.5929 cm^3
• 极化性: 41.306255 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 2.42
• LOG S: -4.1
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4