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

• ChemBase编号: 718655
• 分子式: C16H19ClN4O2
• 平均质量: 334.80066
• 单一同位素质量: 334.11965355
• SMILES: c12n(cnc2)CCCN(C1)Cc1cc(c(OCC(=O)N)cc1)Cl
• Canonical SMILES: NC(=O)COc1ccc(cc1Cl)CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C16H19ClN4O2/c17-14-6-12(2-3-15(14)23-10-16(18)22)8-20-4-1-5-21-11-19-7-13(21)9-20/h2-3,6-7,11H,1,4-5,8-10H2,(H2,18,22)
• InChIKey: HMVBHYQQGQVQIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.392426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6057539
• LogD (pH = 7.4): 0.30503973
• Log P: 0.6701718
• 摩尔折射率: 89.0135 cm^3
• 极化性: 34.139656 Å^3
• 极化表面积: 73.38 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: 0.25
• LOG S: -3.17
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 5