N-[3-(3,4-dimethoxyphenyl)propyl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 710573
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: N1(OCCCC1)CCC(=O)NCCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCCNC(=O)CCN2CCCCO2)ccc1OC
• InChI: InChI=1S/C18H28N2O4/c1-22-16-8-7-15(14-17(16)23-2)6-5-10-19-18(21)9-12-20-11-3-4-13-24-20/h7-8,14H,3-6,9-13H2,1-2H3,(H,19,21)
• InChIKey: CBLPFXUTQVTJAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,4-dimethoxyphenyl)propyl]-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-[3-(3,4-dimethoxyphenyl)propyl]-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-[3-(3,4-dimethoxyphenyl)propyl]-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.630049
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4823406
• LogD (pH = 7.4): 1.4831121
• Log P: 1.4831219
• 摩尔折射率: 92.8792 cm^3
• 极化性: 36.48481 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.62
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 9