N-[(6-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridin-3-yl)methyl]acetamide

• ChemBase编号: 647728
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: n1c(OC(CN2CCCC2)CCC=C)ccc(c1)CNC(=O)C
• Canonical SMILES: C=CCCC(Oc1ccc(cn1)CNC(=O)C)CN1CCCC1
• InChI: InChI=1S/C18H27N3O2/c1-3-4-7-17(14-21-10-5-6-11-21)23-18-9-8-16(13-20-18)12-19-15(2)22/h3,8-9,13,17H,1,4-7,10-12,14H2,2H3,(H,19,22)
• InChIKey: PVMWCJWGWPVDAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 35.8102 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
• Acid pKa: 15.067804
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1848335
• LogD (pH = 7.4): 0.33090073
• Log P: 2.0856636
• 摩尔折射率: 92.344 cm^3

Provided by Chembridge

• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.11