1-(5-methylpyridin-3-yl)-3-[(4-phenyloxan-4-yl)methyl]urea

• ChemBase编号: 719077
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(Nc1cc(cnc1)C)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(Nc1cncc(c1)C)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C19H23N3O2/c1-15-11-17(13-20-12-15)22-18(23)21-14-19(7-9-24-10-8-19)16-5-3-2-4-6-16/h2-6,11-13H,7-10,14H2,1H3,(H2,21,22,23)
• InChIKey: AZKJOCFAFCSXIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methylpyridin-3-yl)-3-[(4-phenyloxan-4-yl)methyl]urea
• IUPAC传统名: 1-(5-methylpyridin-3-yl)-3-[(4-phenyloxan-4-yl)methyl]urea
• 别名: N-(5-methylpyridin-3-yl)-N'-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.177987
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2566614
• LogD (pH = 7.4): 2.3293874
• Log P: 2.3304274
• 摩尔折射率: 95.1653 cm^3
• 极化性: 35.973057 Å^3
• 极化表面积: 63.25 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: 3
• 质子供体: 2
• Log P: 2.78
• LOG S: -3.95
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 4