2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}ethan-1-one

• ChemBase编号: 761137
• 分子式: C27H30N4O3S2
• 平均质量: 522.6821
• 单一同位素质量: 522.17593284
• SMILES: n1(nc(cc1C)C)CC(=O)N1Cc2c(c(cc(c3sc(cc3)C)c2)OCCc2c(ncs2)C)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)OCCc1scnc1C)C(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C27H30N4O3S2/c1-17-11-18(2)31(29-17)15-26(32)30-8-10-34-27-22(14-30)12-21(25-6-5-19(3)36-25)13-23(27)33-9-7-24-20(4)28-16-35-24/h5-6,11-13,16H,7-10,14-15H2,1-4H3
• InChIKey: XSQVEASFGRMVDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-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-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-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-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0902343
• LogD (pH = 7.4): 4.0939593
• Log P: 4.0940065
• 摩尔折射率: 154.1172 cm^3
• 极化性: 55.38822 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.58
• LOG S: -7.78
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7