methyl 2-(2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}phenoxy)acetate

• ChemBase编号: 418652
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c12n(cnc2)CCCN(C1)Cc1c(OCC(=O)OC)cccc1
• Canonical SMILES: COC(=O)COc1ccccc1CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C17H21N3O3/c1-22-17(21)12-23-16-6-3-2-5-14(16)10-19-7-4-8-20-13-18-9-15(20)11-19/h2-3,5-6,9,13H,4,7-8,10-12H2,1H3
• InChIKey: KTADYWDZYIGBCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}phenoxy)acetate
• IUPAC传统名: methyl 2-(2-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}phenoxy)acetate
• 别名: methyl [2-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylmethyl)phenoxy]acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.63686776
• LogD (pH = 7.4): 0.73670185
• Log P: 1.0189638
• 摩尔折射率: 87.1556 cm^3
• 极化性: 33.627857 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.36
• LOG S: -0.8
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6