4-ethyl-7-[(1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-1-oxopropan-2-yl)oxy]-2H-chromen-2-one

• ChemBase编号: 404332
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: N1(C(=O)C(Oc2cc3oc(=O)cc(c3cc2)CC)C)Cc2n(cnc2)CCC1
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(C(=O)N1CCCn2c(C1)cnc2)C
• InChI: InChI=1S/C21H23N3O4/c1-3-15-9-20(25)28-19-10-17(5-6-18(15)19)27-14(2)21(26)23-7-4-8-24-13-22-11-16(24)12-23/h5-6,9-11,13-14H,3-4,7-8,12H2,1-2H3
• InChIKey: ZMFJSGXTGPYJAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-7-[(1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-1-oxopropan-2-yl)oxy]-2H-chromen-2-one
• IUPAC传统名: 4-ethyl-7-[(1-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-1-oxopropan-2-yl)oxy]chromen-2-one
• 别名: 7-[2-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-yl)-1-methyl-2-oxoethoxy]-4-ethyl-2H-chromen-2-one

理论计算性质

JChem

• Acid pKa: 17.234205
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2198079
• LogD (pH = 7.4): 1.6624498
• Log P: 1.6949238
• 摩尔折射率: 104.3269 cm^3
• 极化性: 39.85191 Å^3
• 极化表面积: 73.66 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: 5
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.49
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 4