1-ethyl-3-(naphthalen-2-yl)-1-(oxan-4-ylmethyl)urea

• ChemBase编号: 453052
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C(=O)(Nc1cc2c(cc1)cccc2)N(CC1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc2c(c1)cccc2)CC1CCOCC1
• InChI: InChI=1S/C19H24N2O2/c1-2-21(14-15-9-11-23-12-10-15)19(22)20-18-8-7-16-5-3-4-6-17(16)13-18/h3-8,13,15H,2,9-12,14H2,1H3,(H,20,22)
• InChIKey: PIOAWJMUVOKSNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(naphthalen-2-yl)-1-(oxan-4-ylmethyl)urea
• IUPAC传统名: 1-ethyl-3-(naphthalen-2-yl)-1-(oxan-4-ylmethyl)urea
• 别名: N-ethyl-N'-2-naphthyl-N-(tetrahydro-2H-pyran-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.2651005
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0928342
• LogD (pH = 7.4): 3.0928338
• Log P: 3.0928342
• 摩尔折射率: 93.8834 cm^3
• 极化性: 36.722942 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: 3.18
• LOG S: -4.19
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4