N-[1-(methoxymethyl)cyclopentyl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 561012
• 分子式: C14H26N2O3
• 平均质量: 270.36784
• 单一同位素质量: 270.1943427
• SMILES: N1(OCCCC1)CCC(=O)NC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)NC(=O)CCN1CCCCO1
• InChI: InChI=1S/C14H26N2O3/c1-18-12-14(7-2-3-8-14)15-13(17)6-10-16-9-4-5-11-19-16/h2-12H2,1H3,(H,15,17)
• InChIKey: KCBVWGPHGBJAFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(methoxymethyl)cyclopentyl]-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-[1-(methoxymethyl)cyclopentyl]-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-[1-(methoxymethyl)cyclopentyl]-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.426637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.57176906
• LogD (pH = 7.4): 0.57225037
• Log P: 0.5722565
• 摩尔折射率: 73.3305 cm^3
• 极化性: 29.192114 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 1.93
• LOG S: -2.82
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6