2-(dimethyl-1,2-oxazol-4-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: 793674
• 分子式: C27H29N3O4S2
• 平均质量: 523.66686
• 单一同位素质量: 523.15994842
• SMILES: c1(CC(=O)N2Cc3c(c(cc(c4sc(cc4)C)c3)OCCc3c(ncs3)C)OCC2)c(onc1C)C
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)OCCc1scnc1C)C(=O)Cc1c(C)onc1C
• InChI: InChI=1S/C27H29N3O4S2/c1-16-5-6-25(36-16)20-11-21-14-30(26(31)13-22-17(2)29-34-19(22)4)8-10-33-27(21)23(12-20)32-9-7-24-18(3)28-15-35-24/h5-6,11-12,15H,7-10,13-14H2,1-4H3
• InChIKey: GQGSMEAVNMCQEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-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-(dimethyl-1,2-oxazol-4-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-4-isoxazolyl)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): 4.1891546
• LogD (pH = 7.4): 4.1904407
• Log P: 4.190457
• 摩尔折射率: 141.8788 cm^3
• 极化性: 54.576664 Å^3
• 极化表面积: 77.69 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: 4.42
• LOG S: -7.24
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7