2-{4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]morpholin-3-yl}-N-[2-(pyridin-4-yl)ethyl]acetamide

• ChemBase编号: 653733
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(CC(=O)NCCc2ccncc2)COCC1)C/C(=C/c1ccccc1)/C
• Canonical SMILES: O=C(CC1COCCN1C/C(=C/c1ccccc1)/C)NCCc1ccncc1
• InChI: InChI=1S/C23H29N3O2/c1-19(15-21-5-3-2-4-6-21)17-26-13-14-28-18-22(26)16-23(27)25-12-9-20-7-10-24-11-8-20/h2-8,10-11,15,22H,9,12-14,16-18H2,1H3,(H,25,27)/b19-15+
• InChIKey: VOYQQJFZZKCAKD-XDJHFCHBSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]morpholin-3-yl}-N-[2-(pyridin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]morpholin-3-yl}-N-[2-(pyridin-4-yl)ethyl]acetamide
• 别名: 2-{4-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-3-morpholinyl}-N-[2-(4-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.633329
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8162432
• LogD (pH = 7.4): 2.3588006
• Log P: 2.5363774
• 摩尔折射率: 112.6596 cm^3
• 极化性: 43.66367 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -2.45
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8