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

• ChemBase编号: 478275
• 分子式: C17H19NO3S
• 平均质量: 317.40266
• 单一同位素质量: 317.10856447
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C17H19NO3S/c1-3-16(20)18-6-7-21-17-13(10-18)8-12(9-14(17)19)15-5-4-11(2)22-15/h4-5,8-9,19H,3,6-7,10H2,1-2H3
• InChIKey: HOFZILXTKDHRMP-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]propan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
• 别名: 7-(5-methyl-2-thienyl)-4-propionyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.521126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2795043
• LogD (pH = 7.4): 3.276295
• Log P: 3.2795455
• 摩尔折射率: 87.0563 cm^3
• 极化性: 34.49104 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: 2.74
• LOG S: -3.85
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2