3-methyl-1-[2-(prop-2-en-1-yloxy)phenyl]-3-[(1,2,2-trimethylpyrrolidin-3-yl)methyl]urea

• ChemBase编号: 485185
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(Nc1c(OCC=C)cccc1)N(CC1C(N(CC1)C)(C)C)C
• Canonical SMILES: C=CCOc1ccccc1NC(=O)N(CC1CCN(C1(C)C)C)C
• InChI: InChI=1S/C19H29N3O2/c1-6-13-24-17-10-8-7-9-16(17)20-18(23)21(4)14-15-11-12-22(5)19(15,2)3/h6-10,15H,1,11-14H2,2-5H3,(H,20,23)
• InChIKey: AGIOZVXSBIAGPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[2-(prop-2-en-1-yloxy)phenyl]-3-[(1,2,2-trimethylpyrrolidin-3-yl)methyl]urea
• IUPAC传统名: 3-methyl-1-[2-(prop-2-en-1-yloxy)phenyl]-3-[(1,2,2-trimethylpyrrolidin-3-yl)methyl]urea
• 别名: N'-[2-(allyloxy)phenyl]-N-methyl-N-[(1,2,2-trimethylpyrrolidin-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.887577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7148642
• LogD (pH = 7.4): 0.539397
• Log P: 2.679888
• 摩尔折射率: 99.6433 cm^3
• 极化性: 37.835182 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.31
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6