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

• ChemBase编号: 863236
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N(CCn1c(cc2c1cccc2)C)C
• Canonical SMILES: CN(C(=O)CN1C(=O)COc2c1nccc2)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C21H22N4O3/c1-15-12-16-6-3-4-7-17(16)24(15)11-10-23(2)19(26)13-25-20(27)14-28-18-8-5-9-22-21(18)25/h3-9,12H,10-11,13-14H2,1-2H3
• InChIKey: JVHLEHOZBKODCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.242094
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4373171
• LogD (pH = 7.4): 1.4375749
• Log P: 1.4375782
• 摩尔折射率: 105.0197 cm^3
• 极化性: 41.232582 Å^3
• 极化表面积: 67.67 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: 1.85
• LOG S: -3.54
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5