4-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)morpholine-2-carboxamide

• ChemBase编号: 601891
• 分子式: C19H16F3N5O3
• 平均质量: 419.3572496
• 单一同位素质量: 419.12052406
• SMILES: n1c(noc1c1cnc(N2CC(C(=O)N)OCC2)cc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: NC(=O)C1OCCN(C1)c1ccc(cn1)c1onc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H16F3N5O3/c20-19(21,22)13-3-1-2-11(8-13)17-25-18(30-26-17)12-4-5-15(24-9-12)27-6-7-29-14(10-27)16(23)28/h1-5,8-9,14H,6-7,10H2,(H2,23,28)
• InChIKey: YLSOSBQVKOAZPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)morpholine-2-carboxamide
• IUPAC传统名: 4-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)morpholine-2-carboxamide
• 别名: 4-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.102964
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.212959
• LogD (pH = 7.4): 3.2870069
• Log P: 3.2880416
• 摩尔折射率: 122.4723 cm^3
• 极化性: 37.782585 Å^3
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.55
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 5