N-(3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethoxy}phenyl)propanamide

• ChemBase编号: 725256
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)COc2cc(NC(=O)CC)ccc2)C(CC=C)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)COc1cccc(c1)NC(=O)CC
• InChI: InChI=1S/C21H28N2O3/c1-4-11-21(12-5-2)13-8-14-23(21)20(25)16-26-18-10-7-9-17(15-18)22-19(24)6-3/h4-5,7,9-10,15H,1-2,6,8,11-14,16H2,3H3,(H,22,24)
• InChIKey: WECIIOYABAQJMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethoxy}phenyl)propanamide
• IUPAC传统名: N-(3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethoxy}phenyl)propanamide
• 别名: N-{3-[2-(2,2-diallylpyrrolidin-1-yl)-2-oxoethoxy]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.791208
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.301369
• LogD (pH = 7.4): 3.3013687
• Log P: 3.301369
• 摩尔折射率: 104.6475 cm^3
• 极化性: 39.819736 Å^3
• 极化表面积: 58.64 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: 3.5
• LOG S: -4.79
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9