N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-2-(1H-pyrrol-1-yl)butanamide

• ChemBase编号: 660667
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C(=O)(N(Cc1cc(OC)ccc1)CC=C)C(n1cccc1)CC
• Canonical SMILES: C=CCN(C(=O)C(n1cccc1)CC)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H24N2O2/c1-4-11-21(15-16-9-8-10-17(14-16)23-3)19(22)18(5-2)20-12-6-7-13-20/h4,6-10,12-14,18H,1,5,11,15H2,2-3H3
• InChIKey: BJZAFFNTGVMJHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-2-(1H-pyrrol-1-yl)butanamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-2-(pyrrol-1-yl)butanamide
• 别名: N-allyl-N-(3-methoxybenzyl)-2-(1H-pyrrol-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.784537
• LogD (pH = 7.4): 3.784537
• Log P: 3.784537
• 摩尔折射率: 92.6701 cm^3
• 极化性: 35.850204 Å^3
• 极化表面积: 34.47 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: 2
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.72
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 8