3-(2-methylnaphthalen-1-yl)-1-(oxan-3-ylmethyl)urea

• ChemBase编号: 506464
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c1(NC(=O)NCC2COCCC2)c2c(ccc1C)cccc2
• Canonical SMILES: O=C(Nc1c(C)ccc2c1cccc2)NCC1CCCOC1
• InChI: InChI=1S/C18H22N2O2/c1-13-8-9-15-6-2-3-7-16(15)17(13)20-18(21)19-11-14-5-4-10-22-12-14/h2-3,6-9,14H,4-5,10-12H2,1H3,(H2,19,20,21)
• InChIKey: RCDGHKDPQSTRFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylnaphthalen-1-yl)-1-(oxan-3-ylmethyl)urea
• IUPAC传统名: 3-(2-methylnaphthalen-1-yl)-1-(oxan-3-ylmethyl)urea
• 别名: N-(2-methyl-1-naphthyl)-N'-(tetrahydro-2H-pyran-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.994409
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0673285
• LogD (pH = 7.4): 3.0673275
• Log P: 3.0673285
• 摩尔折射率: 89.1805 cm^3
• 极化性: 34.799786 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.1
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 3