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

• ChemBase编号: 344700
• 分子式: C16H17NO4S
• 平均质量: 319.37548
• 单一同位素质量: 319.08782903
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C(=O)OC)C1
• Canonical SMILES: COC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C16H17NO4S/c1-10-3-4-14(22-10)11-7-12-9-17(16(19)20-2)5-6-21-15(12)13(18)8-11/h3-4,7-8,18H,5-6,9H2,1-2H3
• InChIKey: VOESMQMSPQDARM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxylate
• IUPAC传统名: methyl 9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
• 别名: methyl 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: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1982596
• LogD (pH = 7.4): 3.1950486
• Log P: 3.1983008
• 摩尔折射率: 84.053 cm^3
• 极化性: 33.355087 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.5
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 2