N-ethyl-6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridine-3-carboxamide

• ChemBase编号: 669519
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(C(=O)NCC)cnc(OC(CN2CCCC2)CCC=C)cc1
• Canonical SMILES: C=CCCC(Oc1ccc(cn1)C(=O)NCC)CN1CCCC1
• InChI: InChI=1S/C18H27N3O2/c1-3-5-8-16(14-21-11-6-7-12-21)23-17-10-9-15(13-20-17)18(22)19-4-2/h3,9-10,13,16H,1,4-8,11-12,14H2,2H3,(H,19,22)
• InChIKey: LQLUJXZZVDKAHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridine-3-carboxamide
• 别名: N-ethyl-6-{[1-(pyrrolidin-1-ylmethyl)pent-4-en-1-yl]oxy}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.051251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6539204
• LogD (pH = 7.4): 0.914568
• Log P: 2.5721726
• 摩尔折射率: 93.1505 cm^3
• 极化性: 35.596817 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.42
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9