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}pent-4-en-1-one

• ChemBase编号: 437114
• 分子式: C25H28N2O3S2
• 平均质量: 468.63142
• 单一同位素质量: 468.15413477
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCCc2c(ncs2)C)OCCN(C1)C(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)N1CCOc2c(C1)cc(cc2OCCc1scnc1C)c1ccc(s1)C
• InChI: InChI=1S/C25H28N2O3S2/c1-4-5-6-24(28)27-10-12-30-25-20(15-27)13-19(23-8-7-17(2)32-23)14-21(25)29-11-9-22-18(3)26-16-31-22/h4,7-8,13-14,16H,1,5-6,9-12,15H2,2-3H3
• InChIKey: DMTFIIXDNGZBCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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}pent-4-en-1-one
• IUPAC传统名: 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}pent-4-en-1-one
• 别名: 9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-(5-methyl-2-thienyl)-4-(4-pentenoyl)-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): 4.9450703
• LogD (pH = 7.4): 4.9463096
• Log P: 4.9463253
• 摩尔折射率: 129.8467 cm^3
• 极化性: 50.734333 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.91
• LOG S: -6.88
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8