3-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1-(2,4,6-trimethylpyridin-3-yl)urea

• ChemBase编号: 339403
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: c1(c(nc(cc1C)C)C)NC(=O)NCCCSCc1occc1
• Canonical SMILES: O=C(Nc1c(C)cc(nc1C)C)NCCCSCc1ccco1
• InChI: InChI=1S/C17H23N3O2S/c1-12-10-13(2)19-14(3)16(12)20-17(21)18-7-5-9-23-11-15-6-4-8-22-15/h4,6,8,10H,5,7,9,11H2,1-3H3,(H2,18,20,21)
• InChIKey: WAZBFGLNBXLJFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1-(2,4,6-trimethylpyridin-3-yl)urea
• IUPAC传统名: 3-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1-(2,4,6-trimethylpyridin-3-yl)urea
• 别名: N-{3-[(2-furylmethyl)thio]propyl}-N'-(2,4,6-trimethylpyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.844464
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.0391773
• LogD (pH = 7.4): 2.114172
• Log P: 2.1928468
• 摩尔折射率: 95.6057 cm^3
• 极化性: 35.78887 Å^3
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.48
• LOG S: -4.6
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 7