3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1-[4-(thiophen-2-ylmethoxy)phenyl]urea

• ChemBase编号: 581142
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: C1(=O)N(CCNC(=O)Nc2ccc(OCc3sccc3)cc2)CCCO1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCc1cccs1)NCCN1CCCOC1=O
• InChI: InChI=1S/C18H21N3O4S/c22-17(19-8-10-21-9-2-11-24-18(21)23)20-14-4-6-15(7-5-14)25-13-16-3-1-12-26-16/h1,3-7,12H,2,8-11,13H2,(H2,19,20,22)
• InChIKey: PINKMACZRGKCRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1-[4-(thiophen-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1-[4-(thiophen-2-ylmethoxy)phenyl]urea
• 别名: N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-N'-[4-(2-thienylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.191196
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3340347
• LogD (pH = 7.4): 2.3340347
• Log P: 2.3340347
• 摩尔折射率: 99.2704 cm^3
• 极化性: 37.553116 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.79
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7