1-(4-cyanophenyl)-3-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-methylurea

• ChemBase编号: 642126
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: C(=O)(N(CC1(CO)CCOCC1)C)Nc1ccc(C#N)cc1
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)Nc1ccc(cc1)C#N)C
• InChI: InChI=1S/C16H21N3O3/c1-19(11-16(12-20)6-8-22-9-7-16)15(21)18-14-4-2-13(10-17)3-5-14/h2-5,20H,6-9,11-12H2,1H3,(H,18,21)
• InChIKey: LLNYFURVAGNNJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyanophenyl)-3-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-methylurea
• IUPAC传统名: 1-(4-cyanophenyl)-3-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-methylurea
• 别名: N'-(4-cyanophenyl)-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.13929
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6998755
• LogD (pH = 7.4): 0.69987476
• Log P: 0.69987553
• 摩尔折射率: 84.579 cm^3
• 极化性: 31.669985 Å^3
• 极化表面积: 85.59 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: 4
• 质子供体: 2
• Log P: 0.52
• LOG S: -2.12
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4