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

• ChemBase编号: 459179
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: N1(c2c(cc(NC(=O)N3CCSCC3)cc2)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCc2c1ccc(c2)NC(=O)N1CCSCC1
• InChI: InChI=1S/C16H21N3O3S/c1-22-16(21)19-6-2-3-12-11-13(4-5-14(12)19)17-15(20)18-7-9-23-10-8-18/h4-5,11H,2-3,6-10H2,1H3,(H,17,20)
• InChIKey: VMZJOKQORGLVRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(thiomorpholine-4-carbonyl)amino]-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC传统名: methyl 6-(thiomorpholine-4-carbonylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
• 别名: methyl 6-[(thiomorpholin-4-ylcarbonyl)amino]-3,4-dihydroquinoline-1(2H)-carboxylate

理论计算性质

JChem

• Acid pKa: 13.387974
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8914462
• LogD (pH = 7.4): 1.8914459
• Log P: 1.8914462
• 摩尔折射率: 92.2643 cm^3
• 极化性: 34.594376 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.27
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2