N-[(3-ethoxyphenyl)methyl]-1-(2-methoxyethyl)-N-(prop-2-en-1-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 774558
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C(=O)(C1CN(CC1)CCOC)N(Cc1cc(OCC)ccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)C1CCN(C1)CCOC)Cc1cccc(c1)OCC
• InChI: InChI=1S/C20H30N2O3/c1-4-10-22(15-17-7-6-8-19(14-17)25-5-2)20(23)18-9-11-21(16-18)12-13-24-3/h4,6-8,14,18H,1,5,9-13,15-16H2,2-3H3
• InChIKey: NTTWDNFRCJLWQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethoxyphenyl)methyl]-1-(2-methoxyethyl)-N-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(3-ethoxyphenyl)methyl]-1-(2-methoxyethyl)-N-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• 别名: N-allyl-N-(3-ethoxybenzyl)-1-(2-methoxyethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0336455
• LogD (pH = 7.4): 0.49999836
• Log P: 2.2229125
• 摩尔折射率: 101.2612 cm^3
• 极化性: 39.239506 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.14
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 10