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

• ChemBase编号: 639921
• 分子式: C17H16ClN3O4
• 平均质量: 361.77964
• 单一同位素质量: 361.08293369
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)N(Cc1ccc(o1)C)C
• InChI: InChI=1S/C17H16ClN3O4/c1-11-3-4-13(24-11)9-21(2)17(22)16-6-15(25-20-16)10-23-14-5-12(18)7-19-8-14/h3-8H,9-10H2,1-2H3
• InChIKey: BBBALQMCGIFUGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8780953
• LogD (pH = 7.4): 1.8790777
• Log P: 1.8790903
• 摩尔折射率: 91.7542 cm^3
• 极化性: 34.291508 Å^3
• 极化表面积: 81.6 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: 2.41
• LOG S: -3.51
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 6