1-[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 396843
• 分子式: C20H22N4O3S
• 平均质量: 398.47868
• 单一同位素质量: 398.14126158
• SMILES: c12c(c(cc(c3sccc3)c2)OC)OCCN(C1)C(=O)CCCn1ncnc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CCCn1cncn1)c1cccs1
• InChI: InChI=1S/C20H22N4O3S/c1-26-17-11-15(18-4-3-9-28-18)10-16-12-23(7-8-27-20(16)17)19(25)5-2-6-24-14-21-13-22-24/h3-4,9-11,13-14H,2,5-8,12H2,1H3
• InChIKey: NITSBVCOMYOVJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[9-methoxy-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 9-methoxy-7-(2-thienyl)-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

Provided by Chembridge

• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.67

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.020387
• LogD (pH = 7.4): 2.020629
• Log P: 2.020632
• 摩尔折射率: 118.8862 cm^3
• 极化性: 42.01828 Å^3
• 极化表面积: 69.48 Å^2