methyl 6-({[1-(1H-imidazol-1-yl)butan-2-yl]carbamoyl}amino)-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase编号: 540783
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1(c2c(cc(NC(=O)NC(Cn3cncc3)CC)cc2)CCC1)C(=O)OC
• Canonical SMILES: CCC(Cn1cncc1)NC(=O)Nc1ccc2c(c1)CCCN2C(=O)OC
• InChI: InChI=1S/C19H25N5O3/c1-3-15(12-23-10-8-20-13-23)21-18(25)22-16-6-7-17-14(11-16)5-4-9-24(17)19(26)27-2/h6-8,10-11,13,15H,3-5,9,12H2,1-2H3,(H2,21,22,25)
• InChIKey: AFYKOGVJBALBLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5271225
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6211716
• LogD (pH = 7.4): 2.0855403
• Log P: 2.1526358
• 摩尔折射率: 102.8908 cm^3
• 极化性: 38.667797 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.52
• LOG S: -4.06
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6