4-[5-(5-chloro-2-methoxypyridin-4-yl)furan-2-carbonyl]morpholine

• ChemBase编号: 820202
• 分子式: C15H15ClN2O4
• 平均质量: 322.7436
• 单一同位素质量: 322.07203465
• SMILES: c1(oc(C(=O)N2CCOCC2)cc1)c1c(cnc(c1)OC)Cl
• Canonical SMILES: COc1ncc(c(c1)c1ccc(o1)C(=O)N1CCOCC1)Cl
• InChI: InChI=1S/C15H15ClN2O4/c1-20-14-8-10(11(16)9-17-14)12-2-3-13(22-12)15(19)18-4-6-21-7-5-18/h2-3,8-9H,4-7H2,1H3
• InChIKey: BTRSGFKXIXWVRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(5-chloro-2-methoxypyridin-4-yl)furan-2-carbonyl]morpholine
• IUPAC传统名: 4-[5-(5-chloro-2-methoxypyridin-4-yl)furan-2-carbonyl]morpholine
• 别名: 4-[5-(5-chloro-2-methoxypyridin-4-yl)-2-furoyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5033681
• LogD (pH = 7.4): 1.5033695
• Log P: 1.5033695
• 摩尔折射率: 80.8335 cm^3
• 极化性: 31.888908 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.96
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 3