8-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine

• ChemBase编号: 595046
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: N1(C(=O)c2cc(OCC(=C)C)ccc2)Cc2n(cnc2)CCC1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C18H21N3O2/c1-14(2)12-23-17-6-3-5-15(9-17)18(22)20-7-4-8-21-13-19-10-16(21)11-20/h3,5-6,9-10,13H,1,4,7-8,11-12H2,2H3
• InChIKey: CPOONVDTHXQEOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine
• IUPAC传统名: 8-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine
• 别名: 8-{3-[(2-methyl-2-propen-1-yl)oxy]benzoyl}-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): 1.2511957
• LogD (pH = 7.4): 1.6938254
• Log P: 1.7262932
• 摩尔折射率: 90.0757 cm^3
• 极化性: 34.00138 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.1
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4