3-(4-cyclohexylphenyl)-1-methyl-1-(oxan-4-yl)urea

• ChemBase编号: 346906
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C(=O)(N(C1CCOCC1)C)Nc1ccc(cc1)C1CCCCC1
• Canonical SMILES: CN(C(=O)Nc1ccc(cc1)C1CCCCC1)C1CCOCC1
• InChI: InChI=1S/C19H28N2O2/c1-21(18-11-13-23-14-12-18)19(22)20-17-9-7-16(8-10-17)15-5-3-2-4-6-15/h7-10,15,18H,2-6,11-14H2,1H3,(H,20,22)
• InChIKey: RVBUIOYKYNOFTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-cyclohexylphenyl)-1-methyl-1-(oxan-4-yl)urea
• IUPAC传统名: 3-(4-cyclohexylphenyl)-1-methyl-1-(oxan-4-yl)urea
• 别名: N'-(4-cyclohexylphenyl)-N-methyl-N-(tetrahydro-2H-pyran-4-yl)urea

理论计算性质

JChem

• Acid pKa: 13.708646
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.400938
• LogD (pH = 7.4): 3.400938
• Log P: 3.400938
• 摩尔折射率: 94.0582 cm^3
• 极化性: 35.754257 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 3.66
• LOG S: -4.63
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3