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

• ChemBase编号: 650282
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: C1(Oc2c(N(C1)C)cccc2)C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(C1CN(C)c2c(O1)cccc2)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H20N4O2/c1-23-12-17(25-16-9-5-4-8-15(16)23)19(24)20-11-10-18-21-13-6-2-3-7-14(13)22-18/h2-9,17H,10-12H2,1H3,(H,20,24)(H,21,22)
• InChIKey: BAELKHRMRBSZDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.804969
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9529545
• LogD (pH = 7.4): 2.1758308
• Log P: 2.179677
• 摩尔折射率: 95.0791 cm^3
• 极化性: 37.5849 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: 1.57
• LOG S: -2.99
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4