1-[(3-methoxyphenyl)methyl]-5-{2-[(prop-2-en-1-yl)amino]ethyl}pyrrolidin-2-one

• ChemBase编号: 443370
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(C(=O)CCC1CCNCC=C)Cc1cc(OC)ccc1
• Canonical SMILES: C=CCNCCC1CCC(=O)N1Cc1cccc(c1)OC
• InChI: InChI=1S/C17H24N2O2/c1-3-10-18-11-9-15-7-8-17(20)19(15)13-14-5-4-6-16(12-14)21-2/h3-6,12,15,18H,1,7-11,13H2,2H3
• InChIKey: BLOUPYIFWBOGGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-5-{2-[(prop-2-en-1-yl)amino]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-5-[2-(prop-2-en-1-ylamino)ethyl]pyrrolidin-2-one
• 别名: 5-[2-(allylamino)ethyl]-1-(3-methoxybenzyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4949434
• LogD (pH = 7.4): -0.5206854
• Log P: 1.6974418
• 摩尔折射率: 84.6531 cm^3
• 极化性: 33.025978 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -1.33
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7