(2-ethoxy-5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}phenyl)methanol

• ChemBase编号: 740049
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c12n(cnc2)CCCN(C1)Cc1cc(c(cc1)OCC)CO
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C17H23N3O2/c1-2-22-17-5-4-14(8-15(17)12-21)10-19-6-3-7-20-13-18-9-16(20)11-19/h4-5,8-9,13,21H,2-3,6-7,10-12H2,1H3
• InChIKey: LWHGPVWNBSFCJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6735735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3244245
• LogD (pH = 7.4): 0.6008305
• Log P: 0.9845446
• 摩尔折射率: 87.8664 cm^3
• 极化性: 33.46742 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -0.76
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5