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

• ChemBase编号: 780225
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(noc2c1CCCC2)C(=O)NCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: O=C(c1noc2c1CCCC2)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C19H24N4O3/c24-19(18-14-5-1-2-7-17(14)26-22-18)21-13-16(15-6-3-4-8-20-15)23-9-11-25-12-10-23/h3-4,6,8,16H,1-2,5,7,9-13H2,(H,21,24)
• InChIKey: RXXTYMYDFCQMKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.481215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5656855
• LogD (pH = 7.4): 1.6140224
• Log P: 1.6146787
• 摩尔折射率: 97.3892 cm^3
• 极化性: 36.90185 Å^3
• 极化表面积: 80.49 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: -0.45
• LOG S: -1.42
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5