N-[(2-ethoxypyridin-3-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 343110
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1(c(nccc1)OCC)CNC(=O)CCN1OCCCC1
• Canonical SMILES: CCOc1ncccc1CNC(=O)CCN1CCCCO1
• InChI: InChI=1S/C15H23N3O3/c1-2-20-15-13(6-5-8-16-15)12-17-14(19)7-10-18-9-3-4-11-21-18/h5-6,8H,2-4,7,9-12H2,1H3,(H,17,19)
• InChIKey: IVDGDGQBMMNSJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.247199
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6398487
• LogD (pH = 7.4): 0.64113986
• Log P: 0.6411564
• 摩尔折射率: 79.9652 cm^3
• 极化性: 31.234512 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.0
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7