N-(4-chloro-3-methylphenyl)-2-{[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]amino}acetamide

• ChemBase编号: 493012
• 分子式: C15H20ClN3O3
• 平均质量: 325.7906
• 单一同位素质量: 325.1193192
• SMILES: C1(=O)N(CCCO1)CCNCC(=O)Nc1cc(c(cc1)Cl)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)Cl)CNCCN1CCCOC1=O
• InChI: InChI=1S/C15H20ClN3O3/c1-11-9-12(3-4-13(11)16)18-14(20)10-17-5-7-19-6-2-8-22-15(19)21/h3-4,9,17H,2,5-8,10H2,1H3,(H,18,20)
• InChIKey: DRYVZDKMBULZCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-3-methylphenyl)-2-{[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]amino}acetamide
• IUPAC传统名: N-(4-chloro-3-methylphenyl)-2-{[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]amino}acetamide
• 别名: N-(4-chloro-3-methylphenyl)-2-{[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 13.47543
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6441448
• LogD (pH = 7.4): 1.0617526
• Log P: 1.5901376
• 摩尔折射率: 85.7116 cm^3
• 极化性: 32.63981 Å^3
• 极化表面积: 70.67 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: 2.82
• LOG S: -3.99
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6