1-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one

• ChemBase编号: 766218
• 分子式: C20H23NO3S
• 平均质量: 357.46652
• 单一同位素质量: 357.1398646
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OC)OCCN(C1)C(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)N1CCOc2c(C1)cc(cc2OC)c1ccc(s1)C
• InChI: InChI=1S/C20H23NO3S/c1-4-5-6-19(22)21-9-10-24-20-16(13-21)11-15(12-17(20)23-3)18-8-7-14(2)25-18/h4,7-8,11-12H,1,5-6,9-10,13H2,2-3H3
• InChIKey: HVBAVCIITDOVFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-methoxy-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-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• 别名: 9-methoxy-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0105886
• LogD (pH = 7.4): 4.0105886
• Log P: 4.0105886
• 摩尔折射率: 100.7847 cm^3
• 极化性: 39.848495 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.02
• LOG S: -4.76
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4