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

• ChemBase编号: 736876
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c12n(cnc2)CCCN(C1)Cc1ccc(cc1)OCCn1cncc1
• Canonical SMILES: C(Cn1ccnc1)Oc1ccc(cc1)CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C19H23N5O/c1-7-23(14-18-12-21-16-24(18)8-1)13-17-2-4-19(5-3-17)25-11-10-22-9-6-20-15-22/h2-6,9,12,15-16H,1,7-8,10-11,13-14H2
• InChIKey: XLRUKZNURRHJHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}phenoxy)ethyl]-1H-imidazole
• IUPAC传统名: 1-[2-(4-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}phenoxy)ethyl]imidazole
• 别名: 8-{4-[2-(1H-imidazol-1-yl)ethoxy]benzyl}-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): -1.6763582
• LogD (pH = 7.4): 0.7560935
• Log P: 1.3020133
• 摩尔折射率: 98.2424 cm^3
• 极化性: 37.341434 Å^3
• 极化表面积: 48.11 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: 4
• 质子供体: 0
• Log P: 0.65
• LOG S: -1.21
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 6