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

• ChemBase编号: 438425
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C(=O)CN(C)C)C1
• Canonical SMILES: CN(CC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)C
• InChI: InChI=1S/C18H22N2O3S/c1-12-4-5-16(24-12)13-8-14-10-20(17(22)11-19(2)3)6-7-23-18(14)15(21)9-13/h4-5,8-9,21H,6-7,10-11H2,1-3H3
• InChIKey: FBCFCHQDQHGMBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.52523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48078632
• LogD (pH = 7.4): 2.114282
• Log P: 2.470508
• 摩尔折射率: 95.8584 cm^3
• 极化性: 37.85961 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.65
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3