1-{[4-(dimethylamino)oxan-4-yl]methyl}-3-(2-phenylphenyl)urea

• ChemBase编号: 673777
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(Nc1c(c2ccccc2)cccc1)NCC1(N(C)C)CCOCC1
• Canonical SMILES: O=C(Nc1ccccc1c1ccccc1)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C21H27N3O2/c1-24(2)21(12-14-26-15-13-21)16-22-20(25)23-19-11-7-6-10-18(19)17-8-4-3-5-9-17/h3-11H,12-16H2,1-2H3,(H2,22,23,25)
• InChIKey: NIDJSQCKWSPKCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(dimethylamino)oxan-4-yl]methyl}-3-(2-phenylphenyl)urea
• IUPAC传统名: 1-{[4-(dimethylamino)oxan-4-yl]methyl}-3-(2-phenylphenyl)urea
• 别名: N-biphenyl-2-yl-N'-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 12.920771
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5980582
• LogD (pH = 7.4): 0.9436077
• Log P: 2.6519115
• 摩尔折射率: 106.0148 cm^3
• 极化性: 41.703228 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.48
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5