N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}oxane-2-carboxamide

• ChemBase编号: 501601
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: c1(N2CCOCC2)c(CNC(=O)C2OCCCC2)cccn1
• Canonical SMILES: O=C(C1CCCCO1)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C16H23N3O3/c20-16(14-5-1-2-9-22-14)18-12-13-4-3-6-17-15(13)19-7-10-21-11-8-19/h3-4,6,14H,1-2,5,7-12H2,(H,18,20)
• InChIKey: UKKBMYPVRRWWPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}oxane-2-carboxamide
• IUPAC传统名: N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}oxane-2-carboxamide
• 别名: N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.861471
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40673202
• LogD (pH = 7.4): 1.0504041
• Log P: 1.0723902
• 摩尔折射率: 83.9756 cm^3
• 极化性: 31.983803 Å^3
• 极化表面积: 63.69 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: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.28
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4