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

• ChemBase编号: 697611
• 分子式: C19H21NO3S
• 平均质量: 343.43994
• 单一同位素质量: 343.12421454
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C(=O)C=C(C)C)C1
• Canonical SMILES: CC(=CC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)C
• InChI: InChI=1S/C19H21NO3S/c1-12(2)8-18(22)20-6-7-23-19-15(11-20)9-14(10-16(19)21)17-5-4-13(3)24-17/h4-5,8-10,21H,6-7,11H2,1-3H3
• InChIKey: VZLMMHMVYNIONF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-methylbut-2-en-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylbut-2-en-1-one
• 别名: 4-(3-methylbut-2-enoyl)-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.521094
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9652572
• LogD (pH = 7.4): 3.962048
• Log P: 3.965299
• 摩尔折射率: 97.0326 cm^3
• 极化性: 37.93339 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.4
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2