1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}urea

• ChemBase编号: 5655
• 分子式: C18H24ClN3O2S
• 平均质量: 381.92006
• 单一同位素质量: 381.1277757
• SMILES: Clc1c(C)ccc(NC(=O)NCCSCc2oc(cc2)CN(C)C)c1
• Canonical SMILES: CN(Cc1ccc(o1)CSCCNC(=O)Nc1ccc(c(c1)Cl)C)C
• InChI: InChI=1S/C18H24ClN3O2S/c1-13-4-5-14(10-17(13)19)21-18(23)20-8-9-25-12-16-7-6-15(24-16)11-22(2)3/h4-7,10H,8-9,11-12H2,1-3H3,(H2,20,21,23)
• InChIKey: WEYNBWVKOYCCQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}urea
• IUPAC传统名: 1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}urea
• 别名: 1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}urea

登记号

• PubChem SID: 160969082; 99444498
• PubChem CID: 5082818

理论计算性质

JChem

• Acid pKa: 13.646641
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.8646465
• LogD (pH = 7.4): 2.6349368
• Log P: 3.3973541
• 摩尔折射率: 107.0932 cm^3
• 极化性: 40.23389 Å^3
• 极化表面积: 57.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.48
• LOG S: -4.23
• 溶解度: 2.23e-02 g/l

详细说明

DrugBank - DB08027

Drug information: experimental