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

• ChemBase编号: 650825
• 分子式: C18H23N5O3S
• 平均质量: 389.47192
• 单一同位素质量: 389.15216062
• SMILES: N1(c2c(cc(NC(=O)NCCSc3n(ccn3)C)cc2)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCc2c1ccc(c2)NC(=O)NCCSc1nccn1C
• InChI: InChI=1S/C18H23N5O3S/c1-22-10-7-20-17(22)27-11-8-19-16(24)21-14-5-6-15-13(12-14)4-3-9-23(15)18(25)26-2/h5-7,10,12H,3-4,8-9,11H2,1-2H3,(H2,19,21,24)
• InChIKey: TYWRBCGVXLWAIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.55713
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0886812
• LogD (pH = 7.4): 2.2634335
• Log P: 2.26632
• 摩尔折射率: 106.3834 cm^3
• 极化性: 39.826424 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: 2.93
• LOG S: -4.54
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6