N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 603953
• 分子式: C17H26N2O5
• 平均质量: 338.39874
• 单一同位素质量: 338.18417194
• SMILES: N1(OCCCC1)CCC(=O)NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)CCN1CCCCO1)O
• InChI: InChI=1S/C17H26N2O5/c1-22-15-5-4-6-16(11-15)23-13-14(20)12-18-17(21)7-9-19-8-2-3-10-24-19/h4-6,11,14,20H,2-3,7-10,12-13H2,1H3,(H,18,21)
• InChIKey: YPHXMVDHQPFTHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0489235
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.19602357
• LogD (pH = 7.4): 0.19679491
• Log P: 0.19680485
• 摩尔折射率: 88.9621 cm^3
• 极化性: 35.292118 Å^3
• 极化表面积: 80.26 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: 6
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.09
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 9