2-butyl-N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase编号: 707799
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C(=O)(N1C(C=CC1)CCCC)Nc1cc2N(C(=O)COc2cc1)CC
• Canonical SMILES: CCCCC1C=CCN1C(=O)Nc1ccc2c(c1)N(CC)C(=O)CO2
• InChI: InChI=1S/C19H25N3O3/c1-3-5-7-15-8-6-11-22(15)19(24)20-14-9-10-17-16(12-14)21(4-2)18(23)13-25-17/h6,8-10,12,15H,3-5,7,11,13H2,1-2H3,(H,20,24)
• InChIKey: SRXWHRSUIRQBBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC传统名: 2-butyl-N-(4-ethyl-3-oxo-2H-1,4-benzoxazin-6-yl)-2,5-dihydropyrrole-1-carboxamide
• 别名: 2-butyl-N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.606421
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5109303
• LogD (pH = 7.4): 2.51093
• Log P: 2.5109303
• 摩尔折射率: 98.5171 cm^3
• 极化性: 36.780964 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.34
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5