2-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)methyl]-5,8-dimethyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 609649
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c12c(c(=O)cc([nH]1)CN1CC(CN(C(=O)C)CC1)O)c(ccc2C)C
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)Cc1cc(=O)c2c([nH]1)c(C)ccc2C
• InChI: InChI=1S/C19H25N3O3/c1-12-4-5-13(2)19-18(12)17(25)8-15(20-19)9-21-6-7-22(14(3)23)11-16(24)10-21/h4-5,8,16,24H,6-7,9-11H2,1-3H3,(H,20,25)
• InChIKey: HJELVVBGPRSSDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)methyl]-5,8-dimethyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)methyl]-5,8-dimethyl-1H-quinolin-4-one
• 别名: 2-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)methyl]-5,8-dimethyl-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 10.658579
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.14028426
• LogD (pH = 7.4): 1.2182498
• Log P: 1.284361
• 摩尔折射率: 100.4745 cm^3
• 极化性: 36.964573 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.16
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 2