1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

• ChemBase编号: 521659
• 分子式: C17H23ClN4O4
• 平均质量: 382.84192
• 单一同位素质量: 382.14078292
• SMILES: C1(=O)N(CCNC(=O)Nc2cc(N3CCOCC3)ccc2Cl)CCCO1
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)N1CCOCC1)NCCN1CCCOC1=O
• InChI: InChI=1S/C17H23ClN4O4/c18-14-3-2-13(21-7-10-25-11-8-21)12-15(14)20-16(23)19-4-6-22-5-1-9-26-17(22)24/h2-3,12H,1,4-11H2,(H2,19,20,23)
• InChIKey: LBEGJNVILGAAFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• IUPAC传统名: 1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• 别名: N-(2-chloro-5-morpholin-4-ylphenyl)-N'-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.112397
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3479377
• LogD (pH = 7.4): 1.3479316
• Log P: 1.3479396
• 摩尔折射率: 99.6126 cm^3
• 极化性: 37.18747 Å^3
• 极化表面积: 83.14 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: 1.32
• LOG S: -3.12
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5