methyl 6-({[1-(4-methylpyridin-2-yl)propyl]carbamoyl}amino)-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase编号: 333023
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(c2c(cc(NC(=O)NC(c3nccc(c3)C)CC)cc2)CCC1)C(=O)OC
• Canonical SMILES: CCC(c1nccc(c1)C)NC(=O)Nc1ccc2c(c1)CCCN2C(=O)OC
• InChI: InChI=1S/C21H26N4O3/c1-4-17(18-12-14(2)9-10-22-18)24-20(26)23-16-7-8-19-15(13-16)6-5-11-25(19)21(27)28-3/h7-10,12-13,17H,4-6,11H2,1-3H3,(H2,23,24,26)
• InChIKey: DUCHGBXHIWUECY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.495733
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4226332
• LogD (pH = 7.4): 3.4985256
• Log P: 3.499592
• 摩尔折射率: 108.0001 cm^3
• 极化性: 40.852386 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.39
• LOG S: -3.58
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5