2-methoxyethyl 9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxylate

• ChemBase编号: 634243
• 分子式: C18H21NO5S
• 平均质量: 363.42804
• 单一同位素质量: 363.11404378
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C(=O)OCCOC)C1
• Canonical SMILES: COCCOC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C18H21NO5S/c1-12-3-4-16(25-12)13-9-14-11-19(18(21)24-8-7-22-2)5-6-23-17(14)15(20)10-13/h3-4,9-10,20H,5-8,11H2,1-2H3
• InChIKey: CPQXXPKTCGEDRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxylate
• IUPAC传统名: 2-methoxyethyl 9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
• 别名: 2-methoxyethyl 9-hydroxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxylate

理论计算性质

JChem

• Acid pKa: 9.52089
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1512842
• LogD (pH = 7.4): 3.148073
• Log P: 3.1513252
• 摩尔折射率: 95.0965 cm^3
• 极化性: 37.741467 Å^3
• 极化表面积: 68.23 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: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.83
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5