3-{[4-(oxan-4-ylmethyl)-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepan-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 588551
• 分子式: C27H32N4O4
• 平均质量: 476.56738
• 单一同位素质量: 476.24235552
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN1CC(=O)N(CC(C1)OCc1ncccc1)CC1CCOCC1
• Canonical SMILES: O=C1CN(CC(CN1CC1CCOCC1)OCc1ccccn1)Cc1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C27H32N4O4/c32-26-18-30(15-22-13-21-5-1-2-7-25(21)29-27(22)33)16-24(35-19-23-6-3-4-10-28-23)17-31(26)14-20-8-11-34-12-9-20/h1-7,10,13,20,24H,8-9,11-12,14-19H2,(H,29,33)
• InChIKey: XGYGTSMXPFAMLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(oxan-4-ylmethyl)-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepan-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[4-(oxan-4-ylmethyl)-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepan-1-yl]methyl}-1H-quinolin-2-one
• 别名: 3-{[3-oxo-6-(2-pyridinylmethoxy)-4-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-1-yl]methyl}-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.555592
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2928813
• LogD (pH = 7.4): 1.3320054
• Log P: 1.390387
• 摩尔折射率: 134.8097 cm^3
• 极化性: 51.450504 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.41
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 7