N-[2-(1H-imidazol-4-yl)ethyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

• ChemBase编号: 746161
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: C1(Oc2c(N(C1)C)cccc2)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(C1CN(C)c2c(O1)cccc2)NCCc1c[nH]cn1
• InChI: InChI=1S/C15H18N4O2/c1-19-9-14(21-13-5-3-2-4-12(13)19)15(20)17-7-6-11-8-16-10-18-11/h2-5,8,10,14H,6-7,9H2,1H3,(H,16,18)(H,17,20)
• InChIKey: LSBPTPMWCNYMNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0837965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0058603655
• LogD (pH = 7.4): 0.73122716
• Log P: 0.7832542
• 摩尔折射率: 79.2742 cm^3
• 极化性: 30.09397 Å^3
• 极化表面积: 70.25 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: 3
• 质子供体: 2
• Log P: -0.23
• LOG S: -2.4
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4