N-[2-(cyclohex-1-en-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]-2-(morpholin-3-yl)acetamide

• ChemBase编号: 406728
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: C(=O)(CC1NCCOC1)N(Cc1ccc(cc1)OC)CCC1=CCCCC1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)CC1COCCN1)CCC1=CCCCC1
• InChI: InChI=1S/C22H32N2O3/c1-26-21-9-7-19(8-10-21)16-24(13-11-18-5-3-2-4-6-18)22(25)15-20-17-27-14-12-23-20/h5,7-10,20,23H,2-4,6,11-17H2,1H3
• InChIKey: FZNQWIHHOQZMQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]-2-(morpholin-3-yl)acetamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]-2-(morpholin-3-yl)acetamide
• 别名: N-(2-cyclohex-1-en-1-ylethyl)-N-(4-methoxybenzyl)-2-morpholin-3-ylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3572928
• LogD (pH = 7.4): 2.073805
• Log P: 2.6459143
• 摩尔折射率: 108.1865 cm^3
• 极化性: 42.194595 Å^3
• 极化表面积: 50.8 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: 2.79
• LOG S: -4.3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8