3-methyl-3-[3-(oxolan-2-yl)propyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

• ChemBase编号: 614256
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C(=O)(Nc1c2c(ccc1)CCCC2)N(CCCC1OCCC1)C
• Canonical SMILES: O=C(N(CCCC1CCCO1)C)Nc1cccc2c1CCCC2
• InChI: InChI=1S/C19H28N2O2/c1-21(13-5-9-16-10-6-14-23-16)19(22)20-18-12-4-8-15-7-2-3-11-17(15)18/h4,8,12,16H,2-3,5-7,9-11,13-14H2,1H3,(H,20,22)
• InChIKey: ZIUIDYLCKJUAPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-[3-(oxolan-2-yl)propyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
• IUPAC传统名: 3-methyl-3-[3-(oxolan-2-yl)propyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
• 别名: N-methyl-N-[3-(tetrahydrofuran-2-yl)propyl]-N'-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

理论计算性质

JChem

• Acid pKa: 13.542839
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7729285
• LogD (pH = 7.4): 3.7729282
• Log P: 3.7729285
• 摩尔折射率: 94.638 cm^3
• 极化性: 35.677742 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.44
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5