4-acetamido-N-[2-(4-ethylmorpholin-2-yl)ethyl]-2-methylbenzamide

• ChemBase编号: 609829
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(C(=O)NCCC2OCCN(C2)CC)c(cc(NC(=O)C)cc1)C
• Canonical SMILES: CCN1CCOC(C1)CCNC(=O)c1ccc(cc1C)NC(=O)C
• InChI: InChI=1S/C18H27N3O3/c1-4-21-9-10-24-16(12-21)7-8-19-18(23)17-6-5-15(11-13(17)2)20-14(3)22/h5-6,11,16H,4,7-10,12H2,1-3H3,(H,19,23)(H,20,22)
• InChIKey: GBSORQPCPXVNFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-acetamido-N-[2-(4-ethylmorpholin-2-yl)ethyl]-2-methylbenzamide
• IUPAC传统名: 4-acetamido-N-[2-(4-ethylmorpholin-2-yl)ethyl]-2-methylbenzamide
• 别名: 4-(acetylamino)-N-[2-(4-ethylmorpholin-2-yl)ethyl]-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.759775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.88298494
• LogD (pH = 7.4): 0.7401577
• Log P: 1.0753728
• 摩尔折射率: 96.3151 cm^3
• 极化性: 36.034336 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.5
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6