3-[1-(methoxymethyl)cyclopropyl]-3-methyl-1-(2-methylnaphthalen-1-yl)urea

• ChemBase编号: 411910
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: C(=O)(Nc1c2c(ccc1C)cccc2)N(C1(CC1)COC)C
• Canonical SMILES: COCC1(CC1)N(C(=O)Nc1c(C)ccc2c1cccc2)C
• InChI: InChI=1S/C18H22N2O2/c1-13-8-9-14-6-4-5-7-15(14)16(13)19-17(21)20(2)18(10-11-18)12-22-3/h4-9H,10-12H2,1-3H3,(H,19,21)
• InChIKey: SGCXXXASSKOSMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.819755
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1700187
• LogD (pH = 7.4): 3.170017
• Log P: 3.1700187
• 摩尔折射率: 89.0268 cm^3
• 极化性: 34.79976 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.67
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4