N-(cyclohex-1-en-1-ylmethyl)-2-(4-{2-[4-(dimethylamino)phenyl]acetyl}morpholin-3-yl)acetamide

• ChemBase编号: 824145
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1(C(=O)Cc2ccc(N(C)C)cc2)C(CC(=O)NCC2=CCCCC2)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)Cc1ccc(cc1)N(C)C)NCC1=CCCCC1
• InChI: InChI=1S/C23H33N3O3/c1-25(2)20-10-8-18(9-11-20)14-23(28)26-12-13-29-17-21(26)15-22(27)24-16-19-6-4-3-5-7-19/h6,8-11,21H,3-5,7,12-17H2,1-2H3,(H,24,27)
• InChIKey: FTTKKOIGJHNDCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-2-(4-{2-[4-(dimethylamino)phenyl]acetyl}morpholin-3-yl)acetamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-2-(4-{2-[4-(dimethylamino)phenyl]acetyl}morpholin-3-yl)acetamide
• 别名: N-(1-cyclohexen-1-ylmethyl)-2-(4-{[4-(dimethylamino)phenyl]acetyl}-3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.702803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.024791
• LogD (pH = 7.4): 2.1177769
• Log P: 2.119101
• 摩尔折射率: 116.1754 cm^3
• 极化性: 44.182827 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.59
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7