4-methyl-N,N-bis(1,3-oxazol-4-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

• ChemBase编号: 579776
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: C1(C(=O)N(Cc2ncoc2)Cc2ncoc2)Oc2c(N(C1)C)cccc2
• Canonical SMILES: O=C(N(Cc1cocn1)Cc1cocn1)C1CN(C)c2c(O1)cccc2
• InChI: InChI=1S/C18H18N4O4/c1-21-8-17(26-16-5-3-2-4-15(16)21)18(23)22(6-13-9-24-11-19-13)7-14-10-25-12-20-14/h2-5,9-12,17H,6-8H2,1H3
• InChIKey: QSHUQWGNOUNXEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N,N-bis(1,3-oxazol-4-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
• IUPAC传统名: 4-methyl-N,N-bis(1,3-oxazol-4-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• 别名: 4-methyl-N,N-bis(1,3-oxazol-4-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.398229
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5780987
• LogD (pH = 7.4): 0.5781151
• Log P: 0.57811534
• 摩尔折射率: 92.0259 cm^3
• 极化性: 34.896725 Å^3
• 极化表面积: 84.84 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: 0
• Log P: -0.34
• LOG S: -2.8
• 极化表面积: 84.84 Å^2
• 可自由旋转的化学键: 5