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

• ChemBase编号: 361270
• 分子式: C16H29N3O3
• 平均质量: 311.41976
• 单一同位素质量: 311.2208918
• SMILES: C1(=O)N(CCCO1)CCNCC(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(NC1CCCCCCC1)CNCCN1CCCOC1=O
• InChI: InChI=1S/C16H29N3O3/c20-15(18-14-7-4-2-1-3-5-8-14)13-17-9-11-19-10-6-12-22-16(19)21/h14,17H,1-13H2,(H,18,20)
• InChIKey: XCDFTYJTTBGGOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.607513
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3728353
• LogD (pH = 7.4): 0.36116835
• Log P: 1.1435109
• 摩尔折射率: 84.5234 cm^3
• 极化性: 33.397778 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: 2.65
• LOG S: -3.73
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6