1-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea

• ChemBase编号: 485501
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(=O)(Nc1ccc(OCC(=C)C)cc1)NCCC1N(CCC1)C
• Canonical SMILES: CC(=C)COc1ccc(cc1)NC(=O)NCCC1CCCN1C
• InChI: InChI=1S/C18H27N3O2/c1-14(2)13-23-17-8-6-15(7-9-17)20-18(22)19-11-10-16-5-4-12-21(16)3/h6-9,16H,1,4-5,10-13H2,2-3H3,(H2,19,20,22)
• InChIKey: FKHONSNUCQGMGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
• IUPAC传统名: 1-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
• 别名: N-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-N'-[2-(1-methylpyrrolidin-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 14.205169
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8649905
• LogD (pH = 7.4): 0.55989933
• Log P: 2.4621954
• 摩尔折射率: 94.498 cm^3
• 极化性: 35.989952 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.9
• LOG S: -3.99
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7