N-cyclopentyl-N'-[2-(quinolin-8-yloxy)ethyl]butanediamide

• ChemBase编号: 571309
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c12ncccc2cccc1OCCNC(=O)CCC(=O)NC1CCCC1
• Canonical SMILES: O=C(CCC(=O)NC1CCCC1)NCCOc1cccc2c1nccc2
• InChI: InChI=1S/C20H25N3O3/c24-18(10-11-19(25)23-16-7-1-2-8-16)21-13-14-26-17-9-3-5-15-6-4-12-22-20(15)17/h3-6,9,12,16H,1-2,7-8,10-11,13-14H2,(H,21,24)(H,23,25)
• InChIKey: AQEMNBCXLNPLQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-[2-(quinolin-8-yloxy)ethyl]butanediamide
• IUPAC传统名: N-cyclopentyl-N'-[2-(quinolin-8-yloxy)ethyl]succinamide
• 别名: N-cyclopentyl-N'-[2-(quinolin-8-yloxy)ethyl]succinamide

理论计算性质

JChem

• Acid pKa: 15.253752
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.590429
• LogD (pH = 7.4): 1.591378
• Log P: 1.59139
• 摩尔折射率: 97.8615 cm^3
• 极化性: 39.566322 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 8
• 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: -3.95
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 8