ethyl 3-[(6-hydroxy-1,4-oxazepane-4-carbonyl)amino]-1-benzothiophene-2-carboxylate

• ChemBase编号: 436973
• 分子式: C17H20N2O5S
• 平均质量: 364.4161
• 单一同位素质量: 364.10929275
• SMILES: c1(c(NC(=O)N2CC(O)COCC2)c2c(s1)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc2c(c1NC(=O)N1CCOCC(C1)O)cccc2
• InChI: InChI=1S/C17H20N2O5S/c1-2-24-16(21)15-14(12-5-3-4-6-13(12)25-15)18-17(22)19-7-8-23-10-11(20)9-19/h3-6,11,20H,2,7-10H2,1H3,(H,18,22)
• InChIKey: CQMXCKIMZMGXRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(6-hydroxy-1,4-oxazepane-4-carbonyl)amino]-1-benzothiophene-2-carboxylate
• IUPAC传统名: ethyl 3-(6-hydroxy-1,4-oxazepane-4-carbonylamino)-1-benzothiophene-2-carboxylate
• 别名: ethyl 3-{[(6-hydroxy-1,4-oxazepan-4-yl)carbonyl]amino}-1-benzothiophene-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.936793
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.494675
• LogD (pH = 7.4): 2.4945567
• Log P: 2.4946766
• 摩尔折射率: 94.3262 cm^3
• 极化性: 36.800632 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.43
• LOG S: -4.79
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 4