N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase编号: 461752
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: N1c2c(NCC1=O)ccc(C(=O)NCC1c3c(CCO1)cccc3)c2
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C19H19N3O3/c23-18-11-20-15-6-5-13(9-16(15)22-18)19(24)21-10-17-14-4-2-1-3-12(14)7-8-25-17/h1-6,9,17,20H,7-8,10-11H2,(H,21,24)(H,22,23)
• InChIKey: CVJJZXKTFNQCJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
• 别名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.868936
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2365326
• LogD (pH = 7.4): 1.2365315
• Log P: 1.2365329
• 摩尔折射率: 97.1667 cm^3
• 极化性: 35.302605 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.63
• LOG S: -3.05
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 3