N-(1-carbamoylcyclopentyl)-2,3,6-trimethylquinoline-4-carboxamide

• ChemBase编号: 388539
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(c1c2c(nc(c1C)C)ccc(c2)C)NC1(C(=O)N)CCCC1
• Canonical SMILES: O=C(c1c(C)c(C)nc2c1cc(C)cc2)NC1(CCCC1)C(=O)N
• InChI: InChI=1S/C19H23N3O2/c1-11-6-7-15-14(10-11)16(12(2)13(3)21-15)17(23)22-19(18(20)24)8-4-5-9-19/h6-7,10H,4-5,8-9H2,1-3H3,(H2,20,24)(H,22,23)
• InChIKey: JTWMBBGDSOFDAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcyclopentyl)-2,3,6-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-(1-carbamoylcyclopentyl)-2,3,6-trimethylquinoline-4-carboxamide
• 别名: N-[1-(aminocarbonyl)cyclopentyl]-2,3,6-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.480666
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6048687
• LogD (pH = 7.4): 2.6171603
• Log P: 2.6173196
• 摩尔折射率: 92.9881 cm^3
• 极化性: 36.59812 Å^3
• 极化表面积: 85.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.28
• 极化表面积: 85.08 Å^2
• 可自由旋转的化学键: 3