N-(2-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)morpholine-4-carboxamide

• ChemBase编号: 654352
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: n1c(noc1C)CN1CC(=CCC1)CCNC(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)NCCC1=CCCN(C1)Cc1noc(n1)C
• InChI: InChI=1S/C16H25N5O3/c1-13-18-15(19-24-13)12-20-6-2-3-14(11-20)4-5-17-16(22)21-7-9-23-10-8-21/h3H,2,4-12H2,1H3,(H,17,22)
• InChIKey: UMTSLFFIFJMUIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)morpholine-4-carboxamide
• IUPAC传统名: N-(2-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5,6-dihydro-2H-pyridin-3-yl}ethyl)morpholine-4-carboxamide
• 别名: N-(2-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)morpholine-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: -0.08
• LOG S: -2.89

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.632792
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6215903
• LogD (pH = 7.4): -0.042219155
• Log P: -0.026441531
• 摩尔折射率: 91.7304 cm^3
• 极化性: 34.06948 Å^3
• 极化表面积: 83.73 Å^2