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

• ChemBase编号: 700724
• 分子式: C19H17N3O4
• 平均质量: 351.35598
• 单一同位素质量: 351.12190604
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)NCC1Cc3c(OC1)cccc3)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H17N3O4/c23-17(13-5-6-14-15(8-13)22-19(25)18(24)21-14)20-9-11-7-12-3-1-2-4-16(12)26-10-11/h1-6,8,11H,7,9-10H2,(H,20,23)(H,21,24)(H,22,25)
• InChIKey: JNINSAALEJEIQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.032086
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4943701
• LogD (pH = 7.4): 1.493421
• Log P: 1.4943825
• 摩尔折射率: 97.3823 cm^3
• 极化性: 35.455368 Å^3
• 极化表面积: 96.53 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: 4
• 质子供体: 3
• Log P: 1.54
• LOG S: -3.08
• 极化表面积: 104.05 Å^2
• 可自由旋转的化学键: 3