N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,4-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

• ChemBase编号: 780179
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: C1(C(=O)N(Cc2cc3c(non3)cc2)C)Oc2c(N(C1)C)cccc2
• Canonical SMILES: O=C(C1CN(C)c2c(O1)cccc2)N(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C18H18N4O3/c1-21-11-17(24-16-6-4-3-5-15(16)21)18(23)22(2)10-12-7-8-13-14(9-12)20-25-19-13/h3-9,17H,10-11H2,1-2H3
• InChIKey: CFIYLVFGTUWQHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,4-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,4-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,4-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.493651
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1569238
• LogD (pH = 7.4): 2.156938
• Log P: 2.1569383
• 摩尔折射率: 93.1157 cm^3
• 极化性: 35.910557 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.0
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 3