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

• ChemBase编号: 777604
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: C1(=O)N(CCNC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)CCCO1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N1CCCCC1)NCCN1CCCOC1=O
• InChI: InChI=1S/C19H26N4O4/c24-17(22-10-2-1-3-11-22)15-5-7-16(8-6-15)21-18(25)20-9-13-23-12-4-14-27-19(23)26/h5-8H,1-4,9-14H2,(H2,20,21,25)
• InChIKey: RDBCOPZFFBDLQH-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-(piperidine-1-carbonyl)phenyl]urea
• IUPAC传统名: 3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1-[4-(piperidine-1-carbonyl)phenyl]urea
• 别名: N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-N'-[4-(piperidin-1-ylcarbonyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.972582
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0027099
• LogD (pH = 7.4): 1.0027089
• Log P: 1.0027101
• 摩尔折射率: 102.3185 cm^3
• 极化性: 38.097263 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.66
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5