5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-methyl-N-[3-(morpholin-4-yl)propyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 588241
• 分子式: C18H23ClN4O4
• 平均质量: 394.85262
• 单一同位素质量: 394.14078292
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)N(CCCN1CCOCC1)C
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)N(CCCN1CCOCC1)C
• InChI: InChI=1S/C18H23ClN4O4/c1-22(3-2-4-23-5-7-25-8-6-23)18(24)17-10-16(27-21-17)13-26-15-9-14(19)11-20-12-15/h9-12H,2-8,13H2,1H3
• InChIKey: BXGBVUKVQRUVFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-methyl-N-[3-(morpholin-4-yl)propyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-methyl-N-[3-(morpholin-4-yl)propyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[(5-chloro-3-pyridinyl)oxy]methyl}-N-methyl-N-[3-(4-morpholinyl)propyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6086424
• LogD (pH = 7.4): 0.6478815
• Log P: 0.754913
• 摩尔折射率: 101.56 cm^3
• 极化性: 38.587074 Å^3
• 极化表面积: 80.93 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: 7
• 质子供体: 0
• Log P: 1.3
• LOG S: -1.09
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 8