N-methyl-2-[4-(propan-2-yl)morpholin-2-yl]-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 519395
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1c(cc(o1)CN(C(=O)CC1CN(C(C)C)CCO1)C)c1cnccc1
• Canonical SMILES: O=C(N(Cc1onc(c1)c1cccnc1)C)CC1OCCN(C1)C(C)C
• InChI: InChI=1S/C19H26N4O3/c1-14(2)23-7-8-25-16(13-23)10-19(24)22(3)12-17-9-18(21-26-17)15-5-4-6-20-11-15/h4-6,9,11,14,16H,7-8,10,12-13H2,1-3H3
• InChIKey: MTMSTSPFIOEETE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[4-(propan-2-yl)morpholin-2-yl]-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(4-isopropylmorpholin-2-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: 2-(4-isopropyl-2-morpholinyl)-N-methyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9888447
• LogD (pH = 7.4): 0.6497184
• Log P: 0.9846475
• 摩尔折射率: 98.8392 cm^3
• 极化性: 39.321033 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: -0.27
• LOG S: -2.89
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6