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

• ChemBase编号: 750753
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: C1(=O)N(CCNC(=O)Nc2ccc(OCC3OCCC3)cc2)CCCO1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCC1CCCO1)NCCN1CCCOC1=O
• InChI: InChI=1S/C18H25N3O5/c22-17(19-8-10-21-9-2-12-25-18(21)23)20-14-4-6-15(7-5-14)26-13-16-3-1-11-24-16/h4-7,16H,1-3,8-13H2,(H2,19,20,22)
• InChIKey: CEOLMGBQJCGLLU-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-(oxolan-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1-[4-(oxolan-2-ylmethoxy)phenyl]urea
• 别名: N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-N'-[4-(tetrahydrofuran-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.199749
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1152693
• LogD (pH = 7.4): 1.1152692
• Log P: 1.1152693
• 摩尔折射率: 96.0226 cm^3
• 极化性: 36.645638 Å^3
• 极化表面积: 89.13 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: 5
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.43
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 7