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

• ChemBase编号: 778961
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)(N1Cc2n(cnc2)CCC1)C(Oc1cc(ccc1)C)C(C)C
• Canonical SMILES: CC(C(C(=O)N1CCCn2c(C1)cnc2)Oc1cccc(c1)C)C
• InChI: InChI=1S/C19H25N3O2/c1-14(2)18(24-17-7-4-6-15(3)10-17)19(23)21-8-5-9-22-13-20-11-16(22)12-21/h4,6-7,10-11,13-14,18H,5,8-9,12H2,1-3H3
• InChIKey: GOMZJAIMPAZWBJ-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}-3-methyl-2-(3-methylphenoxy)butan-1-one
• IUPAC传统名: 1-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-3-methyl-2-(3-methylphenoxy)butan-1-one
• 别名: 8-[3-methyl-2-(3-methylphenoxy)butanoyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 16.429382
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0666473
• LogD (pH = 7.4): 2.5092893
• Log P: 2.5417633
• 摩尔折射率: 93.9901 cm^3
• 极化性: 36.22656 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.59
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4