8-[2-(4-methylphenoxymethyl)furan-3-carbonyl]-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine

• ChemBase编号: 372546
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(C(=O)N2Cc3n(cnc3)CCC2)c(occ1)COc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OCc1occc1C(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C20H21N3O3/c1-15-3-5-17(6-4-15)26-13-19-18(7-10-25-19)20(24)22-8-2-9-23-14-21-11-16(23)12-22/h3-7,10-11,14H,2,8-9,12-13H2,1H3
• InChIKey: ZAQZMOFNDDBKKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(4-methylphenoxymethyl)furan-3-carbonyl]-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine
• IUPAC传统名: 8-[2-(4-methylphenoxymethyl)furan-3-carbonyl]-5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine
• 别名: 8-{2-[(4-methylphenoxy)methyl]-3-furoyl}-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5747259
• LogD (pH = 7.4): 2.0173554
• Log P: 2.0498233
• 摩尔折射率: 98.6757 cm^3
• 极化性: 36.955765 Å^3
• 极化表面积: 60.5 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: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.32
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 4