4-methyl-3-oxo-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 486465
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(c2cc(C(=O)NCC3CN(CC3)C(C)C)ccc2OCC1=O)C
• Canonical SMILES: CC(N1CCC(C1)CNC(=O)c1ccc2c(c1)N(C)C(=O)CO2)C
• InChI: InChI=1S/C18H25N3O3/c1-12(2)21-7-6-13(10-21)9-19-18(23)14-4-5-16-15(8-14)20(3)17(22)11-24-16/h4-5,8,12-13H,6-7,9-11H2,1-3H3,(H,19,23)
• InChIKey: MLTKRWJXRVQDAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-oxo-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: N-[(1-isopropylpyrrolidin-3-yl)methyl]-4-methyl-3-oxo-2H-1,4-benzoxazine-6-carboxamide
• 别名: N-[(1-isopropylpyrrolidin-3-yl)methyl]-4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.750026
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8511994
• LogD (pH = 7.4): -1.6221472
• Log P: 0.5507743
• 摩尔折射率: 92.6528 cm^3
• 极化性: 35.36969 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.95
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4