2-(4-chloro-2-methylphenoxy)-1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}propan-1-one

• ChemBase编号: 793876
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: N1(C(=O)C(Oc2c(cc(cc2)Cl)C)C)Cc2n(cnc2)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)OC(C(=O)N1CCCn2c(C1)cnc2)C
• InChI: InChI=1S/C17H20ClN3O2/c1-12-8-14(18)4-5-16(12)23-13(2)17(22)20-6-3-7-21-11-19-9-15(21)10-20/h4-5,8-9,11,13H,3,6-7,10H2,1-2H3
• InChIKey: VZSAJYSHGUPZSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-methylphenoxy)-1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}propan-1-one
• IUPAC传统名: 2-(4-chloro-2-methylphenoxy)-1-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}propan-1-one
• 别名: 8-[2-(4-chloro-2-methylphenoxy)propanoyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 17.233799
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7831968
• LogD (pH = 7.4): 2.2258387
• Log P: 2.2583127
• 摩尔折射率: 89.7993 cm^3
• 极化性: 34.426556 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.47
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3