N-[2-(dimethylamino)ethyl]-2-{4-[(3-phenyl-1,2-oxazol-5-yl)methyl]morpholin-3-yl}acetamide

• ChemBase编号: 408197
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1c(cc(o1)CN1C(CC(=O)NCCN(C)C)COCC1)c1ccccc1
• Canonical SMILES: CN(CCNC(=O)CC1COCCN1Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C20H28N4O3/c1-23(2)9-8-21-20(25)12-17-15-26-11-10-24(17)14-18-13-19(22-27-18)16-6-4-3-5-7-16/h3-7,13,17H,8-12,14-15H2,1-2H3,(H,21,25)
• InChIKey: JZPHJWDNESYXGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-{4-[(3-phenyl-1,2-oxazol-5-yl)methyl]morpholin-3-yl}acetamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-{4-[(3-phenyl-1,2-oxazol-5-yl)methyl]morpholin-3-yl}acetamide
• 别名: N-[2-(dimethylamino)ethyl]-2-{4-[(3-phenyl-5-isoxazolyl)methyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.397457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7705255
• LogD (pH = 7.4): 0.024023227
• Log P: 1.2239054
• 摩尔折射率: 104.9511 cm^3
• 极化性: 41.741142 Å^3
• 极化表面积: 70.84 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: 6
• 质子供体: 1
• Log P: -0.22
• LOG S: -3.04
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 8