N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 633784
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NCc1nc2c(o1)cccc2C
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NCc1oc2c(n1)c(C)ccc2
• InChI: InChI=1S/C18H20N4O4/c1-12-3-2-4-15-17(12)20-16(25-15)10-19-18(23)14-9-13(26-21-14)11-22-5-7-24-8-6-22/h2-4,9H,5-8,10-11H2,1H3,(H,19,23)
• InChIKey: BAFMUMVDJPPOEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.887651
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9276808
• LogD (pH = 7.4): 1.0958955
• Log P: 1.0985359
• 摩尔折射率: 94.2437 cm^3
• 极化性: 36.575417 Å^3
• 极化表面积: 93.63 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: 7
• 质子供体: 1
• Log P: -0.12
• LOG S: -3.01
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 5