N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 441555
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C(=O)(NCC1CN(CC1)CCOC)c1ccc(OCC(=C)C)cc1
• Canonical SMILES: COCCN1CCC(C1)CNC(=O)c1ccc(cc1)OCC(=C)C
• InChI: InChI=1S/C19H28N2O3/c1-15(2)14-24-18-6-4-17(5-7-18)19(22)20-12-16-8-9-21(13-16)10-11-23-3/h4-7,16H,1,8-14H2,2-3H3,(H,20,22)
• InChIKey: XRCRIQHNFQPLPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 15.057816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2658509
• LogD (pH = 7.4): 0.3560326
• Log P: 1.9019214
• 摩尔折射率: 96.5538 cm^3
• 极化性: 37.180935 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.67
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9