3-[1-(methoxymethyl)cyclopropyl]-3-methyl-1-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea

• ChemBase编号: 470933
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C(=O)(N(C1(CC1)COC)C)Nc1ccc(OCC(=C)C)cc1
• Canonical SMILES: COCC1(CC1)N(C(=O)Nc1ccc(cc1)OCC(=C)C)C
• InChI: InChI=1S/C17H24N2O3/c1-13(2)11-22-15-7-5-14(6-8-15)18-16(20)19(3)17(9-10-17)12-21-4/h5-8H,1,9-12H2,2-4H3,(H,18,20)
• InChIKey: ZSTPJDYNRXCPQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.978981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4840603
• LogD (pH = 7.4): 2.4840603
• Log P: 2.4840603
• 摩尔折射率: 87.4433 cm^3
• 极化性: 33.314697 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 2.2
• LOG S: -3.3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7