N-ethyl-1-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)pyrrolidine-3-carboxamide

• ChemBase编号: 686120
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C1(C(=O)NCC)CN(Cc2cc(OCC(=C)C)ccc2)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)Cc1cccc(c1)OCC(=C)C
• InChI: InChI=1S/C18H26N2O2/c1-4-19-18(21)16-8-9-20(12-16)11-15-6-5-7-17(10-15)22-13-14(2)3/h5-7,10,16H,2,4,8-9,11-13H2,1,3H3,(H,19,21)
• InChIKey: FCMFFHBCCFDUMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-{3-[(2-methylprop-2-en-1-yl)oxy]benzyl}pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.592594
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.84067297
• LogD (pH = 7.4): 0.80854815
• Log P: 2.2895732
• 摩尔折射率: 89.603 cm^3
• 极化性: 34.869522 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.89
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7