N-methyl-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide

• ChemBase编号: 322872
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CN(C(=O)CN1C(=O)COc2c1nccc2)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C21H24N4O3/c1-23(12-16-9-11-24(13-16)17-6-3-2-4-7-17)19(26)14-25-20(27)15-28-18-8-5-10-22-21(18)25/h2-8,10,16H,9,11-15H2,1H3
• InChIKey: UUKBBJPQBSEVGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
• 别名: N-methyl-2-(3-oxo-2,3-dihydro-4H-pyrido[3,2-b][1,4]oxazin-4-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.254562
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9375941
• LogD (pH = 7.4): 1.0870924
• Log P: 1.0893731
• 摩尔折射率: 105.8656 cm^3
• 极化性: 40.222164 Å^3
• 极化表面积: 65.98 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: 4
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.59
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5