1-{[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}-N-ethylpyrrolidine-3-carboxamide

• ChemBase编号: 545263
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: C1(C(=O)NCC)CN(Cc2cc(c(c(c2)OC)OCC=C)Cl)CC1
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1OC)CN1CCC(C1)C(=O)NCC
• InChI: InChI=1S/C18H25ClN2O3/c1-4-8-24-17-15(19)9-13(10-16(17)23-3)11-21-7-6-14(12-21)18(22)20-5-2/h4,9-10,14H,1,5-8,11-12H2,2-3H3,(H,20,22)
• InChIKey: LHSDXZPQVYFSRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}-N-ethylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-{[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}-N-ethylpyrrolidine-3-carboxamide
• 别名: 1-[4-(allyloxy)-3-chloro-5-methoxybenzyl]-N-ethylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.482304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20775272
• LogD (pH = 7.4): 1.9403756
• Log P: 2.4925854
• 摩尔折射率: 96.589 cm^3
• 极化性: 37.44008 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.17
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8