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

• ChemBase编号: 741227
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(C(=O)N2Cc3n(cnc3)CCC2)oc(cc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ccc(o1)C(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C19H19N3O3/c1-24-16-5-2-4-14(10-16)17-6-7-18(25-17)19(23)21-8-3-9-22-13-20-11-15(22)12-21/h2,4-7,10-11,13H,3,8-9,12H2,1H3
• InChIKey: BBRSELLMBHADOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-(3-methoxyphenyl)furan-2-carbonyl]-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine
• IUPAC传统名: 8-[5-(3-methoxyphenyl)furan-2-carbonyl]-5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine
• 别名: 8-[5-(3-methoxyphenyl)-2-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): 0.90405995
• LogD (pH = 7.4): 1.3466882
• Log P: 1.3791552
• 摩尔折射率: 94.0356 cm^3
• 极化性: 36.543 Å^3
• 极化表面积: 60.5 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: 0
• Log P: 1.63
• LOG S: -3.05
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 3