N-(cyclohex-1-en-1-ylmethyl)-2-{4-[(4-methoxy-2,3-dimethylphenyl)methyl]morpholin-3-yl}acetamide

• ChemBase编号: 357546
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CC(=O)NCC2=CCCCC2)COCC1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCOCC1CC(=O)NCC1=CCCCC1
• InChI: InChI=1S/C23H34N2O3/c1-17-18(2)22(27-3)10-9-20(17)15-25-11-12-28-16-21(25)13-23(26)24-14-19-7-5-4-6-8-19/h7,9-10,21H,4-6,8,11-16H2,1-3H3,(H,24,26)
• InChIKey: JYIIELKSEHOLRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-2-{4-[(4-methoxy-2,3-dimethylphenyl)methyl]morpholin-3-yl}acetamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-2-{4-[(4-methoxy-2,3-dimethylphenyl)methyl]morpholin-3-yl}acetamide
• 别名: N-(1-cyclohexen-1-ylmethyl)-2-[4-(4-methoxy-2,3-dimethylbenzyl)-3-morpholinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.710485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7728084
• LogD (pH = 7.4): 3.302105
• Log P: 3.5434678
• 摩尔折射率: 113.9119 cm^3
• 极化性: 43.883095 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.98
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7