N-[(2,3-dimethylphenyl)methyl]-2-[4-(propan-2-yl)morpholin-2-yl]acetamide

• ChemBase编号: 728799
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(CC(CC(=O)NCc2c(c(ccc2)C)C)OCC1)C(C)C
• Canonical SMILES: O=C(CC1OCCN(C1)C(C)C)NCc1cccc(c1C)C
• InChI: InChI=1S/C18H28N2O2/c1-13(2)20-8-9-22-17(12-20)10-18(21)19-11-16-7-5-6-14(3)15(16)4/h5-7,13,17H,8-12H2,1-4H3,(H,19,21)
• InChIKey: ZQEJXYVELWCNSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethylphenyl)methyl]-2-[4-(propan-2-yl)morpholin-2-yl]acetamide
• IUPAC传统名: N-[(2,3-dimethylphenyl)methyl]-2-(4-isopropylmorpholin-2-yl)acetamide
• 别名: N-(2,3-dimethylbenzyl)-2-(4-isopropylmorpholin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.967083
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6146652
• LogD (pH = 7.4): 2.2841458
• Log P: 2.6878645
• 摩尔折射率: 90.0981 cm^3
• 极化性: 34.969772 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.29
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5