3-[1-(methoxymethyl)cyclopropyl]-3-methyl-1-[2-(3-methylphenoxy)phenyl]urea

• ChemBase编号: 508857
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(N(C1(CC1)COC)C)Nc1c(Oc2cc(ccc2)C)cccc1
• Canonical SMILES: COCC1(CC1)N(C(=O)Nc1ccccc1Oc1cccc(c1)C)C
• InChI: InChI=1S/C20H24N2O3/c1-15-7-6-8-16(13-15)25-18-10-5-4-9-17(18)21-19(23)22(2)20(11-12-20)14-24-3/h4-10,13H,11-12,14H2,1-3H3,(H,21,23)
• InChIKey: ZKTKWASJGSTBRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(methoxymethyl)cyclopropyl]-3-methyl-1-[2-(3-methylphenoxy)phenyl]urea
• IUPAC传统名: 3-[1-(methoxymethyl)cyclopropyl]-3-methyl-1-[2-(3-methylphenoxy)phenyl]urea
• 别名: N-[1-(methoxymethyl)cyclopropyl]-N-methyl-N'-[2-(3-methylphenoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.739289
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6808288
• LogD (pH = 7.4): 3.6808102
• Log P: 3.680829
• 摩尔折射率: 98.8174 cm^3
• 极化性: 37.605423 Å^3
• 极化表面积: 50.8 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: 3.43
• LOG S: -4.61
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6