N,N-diethyl-1-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 394158
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(C(=O)N2CC(CC2)N(CC)CC)noc(c1)COc1cnc(cc1)C
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1noc(c1)COc1ccc(nc1)C)CC
• InChI: InChI=1S/C19H26N4O3/c1-4-22(5-2)15-8-9-23(12-15)19(24)18-10-17(26-21-18)13-25-16-7-6-14(3)20-11-16/h6-7,10-11,15H,4-5,8-9,12-13H2,1-3H3
• InChIKey: SFMPMCBHOCYMKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: N,N-diethyl-1-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)pyrrolidin-3-amine
• 别名: N,N-diethyl-1-[(5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolyl)carbonyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.450758
• LogD (pH = 7.4): -0.85619015
• Log P: 1.102597
• 摩尔折射率: 99.4706 cm^3
• 极化性: 37.683197 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.35
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4