N-methyl-2-oxo-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 499564
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1cc2CCCCc2[nH]c1=O)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C18H23N3O2S/c1-11(2)17-19-13(10-24-17)9-21(3)18(23)14-8-12-6-4-5-7-15(12)20-16(14)22/h8,10-11H,4-7,9H2,1-3H3,(H,20,22)
• InChIKey: YJWHYGQPSWZMKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-oxo-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.963441
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0240426
• LogD (pH = 7.4): 2.0245256
• Log P: 2.0246382
• 摩尔折射率: 96.1 cm^3
• 极化性: 36.140266 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.35
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4