N-[(5-methoxy-1H-indol-2-yl)methyl]-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase编号: 501316
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: N1c2c(NCC1=O)ccc(C(=O)NCc1[nH]c3c(c1)cc(cc3)OC)c2
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)c1ccc2c(c1)NC(=O)CN2
• InChI: InChI=1S/C19H18N4O3/c1-26-14-3-5-15-12(7-14)6-13(22-15)9-21-19(25)11-2-4-16-17(8-11)23-18(24)10-20-16/h2-8,20,22H,9-10H2,1H3,(H,21,25)(H,23,24)
• InChIKey: AACQMMHXGFDRKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methoxy-1H-indol-2-yl)methyl]-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: N-[(5-methoxy-1H-indol-2-yl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
• 别名: N-[(5-methoxy-1H-indol-2-yl)methyl]-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.86847
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.0449444
• LogD (pH = 7.4): 1.0449432
• Log P: 1.0449446
• 摩尔折射率: 100.5706 cm^3
• 极化性: 37.598892 Å^3
• 极化表面积: 95.25 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: 4
• Log P: 1.66
• LOG S: -3.17
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 4