4-({4-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]furan-2-yl}methyl)morpholine

• ChemBase编号: 525253
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(C2N(C(=O)c3cc(oc3)CN3CCOCC3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C19H25N3O4/c1-13-18(14(2)26-20-13)17-4-3-5-22(17)19(23)15-10-16(25-12-15)11-21-6-8-24-9-7-21/h10,12,17H,3-9,11H2,1-2H3
• InChIKey: DQRQNQRADCEVRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]furan-2-yl}methyl)morpholine
• IUPAC传统名: 4-({4-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]furan-2-yl}methyl)morpholine
• 别名: 4-[(4-{[2-(3,5-dimethyl-4-isoxazolyl)-1-pyrrolidinyl]carbonyl}-2-furyl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6101789
• LogD (pH = 7.4): 0.93372405
• Log P: 0.93989575
• 摩尔折射率: 97.9449 cm^3
• 极化性: 36.522446 Å^3
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.02
• LOG S: -3.11
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 4