methyl 6-({4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}amino)-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase编号: 683696
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: N1(c2c(cc(NC(=O)N3Cc4c(scc4)CC3)cc2)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCc2c1ccc(c2)NC(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C19H21N3O3S/c1-25-19(24)22-8-2-3-13-11-15(4-5-16(13)22)20-18(23)21-9-6-17-14(12-21)7-10-26-17/h4-5,7,10-11H,2-3,6,8-9,12H2,1H3,(H,20,23)
• InChIKey: FZQOHXHRVBVEOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-({4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}amino)-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC传统名: methyl 6-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonylamino}-3,4-dihydro-2H-quinoline-1-carboxylate
• 别名: methyl 6-[(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylcarbonyl)amino]-3,4-dihydroquinoline-1(2H)-carboxylate

理论计算性质

JChem

• Acid pKa: 13.3634615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2075305
• LogD (pH = 7.4): 3.20753
• Log P: 3.2075305
• 摩尔折射率: 101.8267 cm^3
• 极化性: 37.939 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: 3.13
• LOG S: -4.58
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2