3-(furan-3-ylmethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

• ChemBase编号: 693478
• 分子式: C16H18N2O2
• 平均质量: 270.32632
• 单一同位素质量: 270.13682783
• SMILES: C(=O)(Nc1c2c(ccc1)CCCC2)NCc1cocc1
• Canonical SMILES: O=C(Nc1cccc2c1CCCC2)NCc1cocc1
• InChI: InChI=1S/C16H18N2O2/c19-16(17-10-12-8-9-20-11-12)18-15-7-3-5-13-4-1-2-6-14(13)15/h3,5,7-9,11H,1-2,4,6,10H2,(H2,17,18,19)
• InChIKey: RCJNWEISCYANCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-3-ylmethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
• IUPAC传统名: 3-(furan-3-ylmethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
• 别名: N-(3-furylmethyl)-N'-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

理论计算性质

JChem

• Acid pKa: 13.65115
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 3.4180596
• LogD (pH = 7.4): 3.4180593
• Log P: 3.4180596
• 摩尔折射率: 79.1026 cm^3
• 极化性: 29.279495 Å^3
• 极化表面积: 54.27 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: 3.73
• LOG S: -4.36
• 极化表面积: 54.27 Å^2
• 可自由旋转的化学键: 3