3-[(5-methylthiophen-2-yl)methyl]-1-{4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}urea

• ChemBase编号: 704683
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: C(=O)(Nc1ccc(OCC(=O)N2CCOCC2)cc1)NCc1sc(cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)OCC(=O)N1CCOCC1)NCc1ccc(s1)C
• InChI: InChI=1S/C19H23N3O4S/c1-14-2-7-17(27-14)12-20-19(24)21-15-3-5-16(6-4-15)26-13-18(23)22-8-10-25-11-9-22/h2-7H,8-13H2,1H3,(H2,20,21,24)
• InChIKey: BRTLUNCTGMISKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-methylthiophen-2-yl)methyl]-1-{4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}urea
• IUPAC传统名: 3-[(5-methylthiophen-2-yl)methyl]-1-{4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}urea
• 别名: N-[(5-methyl-2-thienyl)methyl]-N'-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.139019
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.126523
• LogD (pH = 7.4): 2.126523
• Log P: 2.126523
• 摩尔折射率: 104.2911 cm^3
• 极化性: 39.3074 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.36
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6