3-(6-methoxypyridin-3-yl)-1-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)urea

• ChemBase编号: 458802
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: C(=O)(Nc1cnc(cc1)OC)NCCCSCc1cc(ccc1)C
• Canonical SMILES: COc1ccc(cn1)NC(=O)NCCCSCc1cccc(c1)C
• InChI: InChI=1S/C18H23N3O2S/c1-14-5-3-6-15(11-14)13-24-10-4-9-19-18(22)21-16-7-8-17(23-2)20-12-16/h3,5-8,11-12H,4,9-10,13H2,1-2H3,(H2,19,21,22)
• InChIKey: HIJKRMPLCQZGLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methoxypyridin-3-yl)-1-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)urea
• IUPAC传统名: 3-(6-methoxypyridin-3-yl)-1-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)urea
• 别名: N-(6-methoxypyridin-3-yl)-N'-{3-[(3-methylbenzyl)thio]propyl}urea

理论计算性质

JChem

• Acid pKa: 12.57438
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4624176
• LogD (pH = 7.4): 3.462549
• Log P: 3.4625535
• 摩尔折射率: 100.6545 cm^3
• 极化性: 37.909718 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.73
• LOG S: -4.9
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 8