N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 771179
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: O1c2c(CC1C)cc(CNC(=O)CCN1OCCCC1)cc2
• Canonical SMILES: O=C(NCc1ccc2c(c1)CC(O2)C)CCN1CCCCO1
• InChI: InChI=1S/C17H24N2O3/c1-13-10-15-11-14(4-5-16(15)22-13)12-18-17(20)6-8-19-7-2-3-9-21-19/h4-5,11,13H,2-3,6-10,12H2,1H3,(H,18,20)
• InChIKey: VPFRFNUHYBATFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.523483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.363187
• LogD (pH = 7.4): 1.3640163
• Log P: 1.3640268
• 摩尔折射率: 84.7884 cm^3
• 极化性: 33.151127 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.7
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5