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

• ChemBase编号: 447101
• 分子式: C17H19NO4S
• 平均质量: 333.40206
• 单一同位素质量: 333.10347909
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C17H19NO4S/c1-11-3-4-15(23-11)12-7-13-9-18(16(20)10-21-2)5-6-22-17(13)14(19)8-12/h3-4,7-8,19H,5-6,9-10H2,1-2H3
• InChIKey: XRQOXAPWVSWJRU-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]-2-methoxyethan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxyethanone
• 别名: 4-(methoxyacetyl)-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.521122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.404847
• LogD (pH = 7.4): 2.4016376
• Log P: 2.4048882
• 摩尔折射率: 88.8828 cm^3
• 极化性: 35.19283 Å^3
• 极化表面积: 59.0 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: 2.11
• LOG S: -3.43
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3