1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-[(4-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one

• ChemBase编号: 326843
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1c2c([nH]c1COCC(=O)N1Cc3n(cnc3)CCC1)cccc2C
• Canonical SMILES: O=C(N1CCCn2c(C1)cnc2)COCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H21N5O2/c1-13-4-2-5-15-18(13)21-16(20-15)10-25-11-17(24)22-6-3-7-23-12-19-8-14(23)9-22/h2,4-5,8,12H,3,6-7,9-11H2,1H3,(H,20,21)
• InChIKey: VNIMYWHBFQKCTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-[(4-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one
• IUPAC传统名: 1-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-[(4-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethanone
• 别名: 8-{[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetyl}-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 11.7018385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13626929
• LogD (pH = 7.4): 0.4437866
• Log P: 0.47837648
• 摩尔折射率: 93.842 cm^3
• 极化性: 36.871365 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.96
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4