3-[3-(methylsulfanyl)phenyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea

• ChemBase编号: 591789
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: C(=O)(N(Cc1ncccc1)CC1OCCC1)Nc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)NC(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C19H23N3O2S/c1-25-18-9-4-7-15(12-18)21-19(23)22(14-17-8-5-11-24-17)13-16-6-2-3-10-20-16/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3,(H,21,23)
• InChIKey: QEDRMDJMXHGHMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(methylsulfanyl)phenyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea
• IUPAC传统名: 3-[3-(methylsulfanyl)phenyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea
• 别名: N'-[3-(methylthio)phenyl]-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.143841
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9422092
• LogD (pH = 7.4): 2.959614
• Log P: 2.9598415
• 摩尔折射率: 102.3382 cm^3
• 极化性: 39.090553 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.05
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6