N-{3-[2-(2,2-diphenylethyl)morpholin-4-yl]-3-oxopropyl}acetamide

• ChemBase编号: 529383
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)CCNC(=O)C)CC(CC(c2ccccc2)c2ccccc2)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)CC(c1ccccc1)c1ccccc1)CCNC(=O)C
• InChI: InChI=1S/C23H28N2O3/c1-18(26)24-13-12-23(27)25-14-15-28-21(17-25)16-22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,21-22H,12-17H2,1H3,(H,24,26)
• InChIKey: BJJGLIXTYLNBRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(2,2-diphenylethyl)morpholin-4-yl]-3-oxopropyl}acetamide
• IUPAC传统名: N-{3-[2-(2,2-diphenylethyl)morpholin-4-yl]-3-oxopropyl}acetamide
• 别名: N-{3-[2-(2,2-diphenylethyl)-4-morpholinyl]-3-oxopropyl}acetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.66
• 极化表面积: 58.64 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.600353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.268586
• LogD (pH = 7.4): 2.268586
• Log P: 2.268586
• 摩尔折射率: 109.1191 cm^3
• 极化性: 42.480762 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7