8-[(6-methoxy-2H-chromen-3-yl)methyl]-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine

• ChemBase编号: 729874
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c12n(cnc2)CCCN(C1)CC1=Cc2c(OC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C18H21N3O2/c1-22-17-3-4-18-15(8-17)7-14(12-23-18)10-20-5-2-6-21-13-19-9-16(21)11-20/h3-4,7-9,13H,2,5-6,10-12H2,1H3
• InChIKey: AEPAPXOEAFSBJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(6-methoxy-2H-chromen-3-yl)methyl]-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine
• IUPAC传统名: 8-[(6-methoxy-2H-chromen-3-yl)methyl]-5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine
• 别名: 8-[(6-methoxy-2H-chromen-3-yl)methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.33762243
• LogD (pH = 7.4): 1.0419571
• Log P: 1.328498
• 摩尔折射率: 90.8791 cm^3
• 极化性: 34.478264 Å^3
• 极化表面积: 39.52 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: 2.22
• LOG S: -2.36
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 3