N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase编号: 316883
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(noc2c1CCCC2)C(=O)NCc1c(N2CCOCC2)nccc1
• Canonical SMILES: O=C(c1noc2c1CCCC2)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C18H22N4O3/c23-18(16-14-5-1-2-6-15(14)25-21-16)20-12-13-4-3-7-19-17(13)22-8-10-24-11-9-22/h3-4,7H,1-2,5-6,8-12H2,(H,20,23)
• InChIKey: URPLKAQRILXFJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC传统名: N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• 别名: N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.435139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3394955
• LogD (pH = 7.4): 1.983121
• Log P: 2.0051074
• 摩尔折射率: 94.8891 cm^3
• 极化性: 34.694252 Å^3
• 极化表面积: 80.49 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: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -4.09
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4