7-(diethylamino)-N-[(Z)-2-(2,5-dioxopyrrolidin-1-yl)ethenyl]-2-oxo-2H-chromene-3-carboxamide

• ChemBase编号: 2513
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: C1CC(=O)N(C1=O)/C=C\NC(=O)c1c(=O)oc2c(c1)ccc(N(CC)CC)c2
• Canonical SMILES: CCN(c1ccc2c(c1)oc(=O)c(c2)C(=O)N/C=C\N1C(=O)CCC1=O)CC
• InChI: InChI=1S/C20H21N3O5/c1-3-22(4-2)14-6-5-13-11-15(20(27)28-16(13)12-14)19(26)21-9-10-23-17(24)7-8-18(23)25/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,21,26)/b10-9-
• InChIKey: OJBZDUMTXGGVSP-KTKRTIGZSA-N

名称和登记号

名称

• IUPAC标准名: 7-(diethylamino)-N-[(Z)-2-(2,5-dioxopyrrolidin-1-yl)ethenyl]-2-oxo-2H-chromene-3-carboxamide
• IUPAC传统名: 7-(diethylamino)-N-[(Z)-2-(2,5-dioxopyrrolidin-1-yl)ethenyl]-2-oxochromene-3-carboxamide
• 别名: N-[2-(1-Maleimidyl)Ethyl]-7-Diethylaminocoumarin-3-Carboxamide

登记号

• PubChem SID: 160965963; 46507612
• PubChem CID: 5288792

理论计算性质

JChem

• Acid pKa: 13.664339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7225592
• LogD (pH = 7.4): 0.7414933
• Log P: 0.7417403
• 摩尔折射率: 102.8543 cm^3
• 极化性: 38.669968 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.99
• LOG S: -3.59
• 溶解度: 9.84e-02 g/l

详细说明

DrugBank - DB02799

Drug information: experimental