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

• ChemBase编号: 493471
• 分子式: C17H23N3O5
• 平均质量: 349.38162
• 单一同位素质量: 349.16377085
• SMILES: N1(c2c(cc(NC(=O)N3CC(O)COCC3)cc2)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCc2c1ccc(c2)NC(=O)N1CCOCC(C1)O
• InChI: InChI=1S/C17H23N3O5/c1-24-17(23)20-6-2-3-12-9-13(4-5-15(12)20)18-16(22)19-7-8-25-11-14(21)10-19/h4-5,9,14,21H,2-3,6-8,10-11H2,1H3,(H,18,22)
• InChIKey: KUUWZXVREPYOPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(6-hydroxy-1,4-oxazepane-4-carbonyl)amino]-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC传统名: methyl 6-(6-hydroxy-1,4-oxazepane-4-carbonylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
• 别名: methyl 6-{[(6-hydroxy-1,4-oxazepan-4-yl)carbonyl]amino}-3,4-dihydroquinoline-1(2H)-carboxylate

理论计算性质

JChem

• Acid pKa: 13.290155
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.68145204
• LogD (pH = 7.4): 0.6814516
• Log P: 0.68145216
• 摩尔折射率: 91.9412 cm^3
• 极化性: 34.745323 Å^3
• 极化表面积: 91.34 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: 5
• 质子供体: 2
• Log P: 0.37
• LOG S: -2.06
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 2