4-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

• ChemBase编号: 490780
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: n1c(oc(n1)CNC(=O)c1cc2c(N(CCO2)C)cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCN2C)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C19H18N4O3/c1-23-9-10-25-16-11-14(7-8-15(16)23)18(24)20-12-17-21-22-19(26-17)13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H,20,24)
• InChIKey: JHNVELXLUZYCDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC传统名: 4-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
• 别名: 4-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.872722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6302563
• LogD (pH = 7.4): 1.6302593
• Log P: 1.6302594
• 摩尔折射率: 108.9227 cm^3
• 极化性: 36.605343 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: 0.78
• LOG S: -2.42
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4