N-ethyl-1-{[3-(prop-2-en-1-yl)-4-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidine-3-carboxamide

• ChemBase编号: 463602
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: C1(C(=O)NCC)CN(Cc2cc(c(cc2)OCC=C)CC=C)CC1
• Canonical SMILES: C=CCc1cc(ccc1OCC=C)CN1CCC(C1)C(=O)NCC
• InChI: InChI=1S/C20H28N2O2/c1-4-7-17-13-16(8-9-19(17)24-12-5-2)14-22-11-10-18(15-22)20(23)21-6-3/h4-5,8-9,13,18H,1-2,6-7,10-12,14-15H2,3H3,(H,21,23)
• InChIKey: KCTPCEHWOZRGDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-{[3-(prop-2-en-1-yl)-4-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-{[3-(prop-2-en-1-yl)-4-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidine-3-carboxamide
• 别名: 1-[3-allyl-4-(allyloxy)benzyl]-N-ethylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.60259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.019848559
• LogD (pH = 7.4): 1.6725773
• Log P: 3.1447828
• 摩尔折射率: 99.6083 cm^3
• 极化性: 38.317066 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.66
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9