N-{[4-(dimethylamino)oxan-4-yl]methyl}-2-(naphthalen-2-yloxy)propanamide

• ChemBase编号: 461891
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: C(=O)(NCC1(N(C)C)CCOCC1)C(Oc1cc2c(cc1)cccc2)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)cccc2)C)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C21H28N2O3/c1-16(26-19-9-8-17-6-4-5-7-18(17)14-19)20(24)22-15-21(23(2)3)10-12-25-13-11-21/h4-9,14,16H,10-13,15H2,1-3H3,(H,22,24)
• InChIKey: XTBYEQDBBHUVPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-2-(naphthalen-2-yloxy)propanamide
• IUPAC传统名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-2-(naphthalen-2-yloxy)propanamide
• 别名: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-2-(2-naphthyloxy)propanamide

理论计算性质

JChem

• Acid pKa: 15.349592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0786927
• LogD (pH = 7.4): 0.461949
• Log P: 2.1721315
• 摩尔折射率: 102.653 cm^3
• 极化性: 41.477226 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: 2.89
• LOG S: -4.27
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6