2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 355842
• 分子式: C22H25N3O3S
• 平均质量: 411.5172
• 单一同位素质量: 411.16166268
• SMILES: n1(nc(cc1C)C)CC(=O)N1Cc2c(c(cc(c3sc(cc3)C)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cn1nc(cc1C)C)c1ccc(s1)C
• InChI: InChI=1S/C22H25N3O3S/c1-14-9-15(2)25(23-14)13-21(26)24-7-8-28-22-18(12-24)10-17(11-19(22)27-4)20-6-5-16(3)29-20/h5-6,9-11H,7-8,12-13H2,1-4H3
• InChIKey: KWPWPFGWCCLKIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-1-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-9-methoxy-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1557527
• LogD (pH = 7.4): 3.1582382
• Log P: 3.1582701
• 摩尔折射率: 125.0552 cm^3
• 极化性: 44.491196 Å^3
• 极化表面积: 56.59 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: 5
• 质子供体: 0
• Log P: 4.69
• LOG S: -5.67
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3