1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-4-[2-(pyridin-3-yl)quinoline-4-carbonyl]-1,4-diazepan-2-one

• ChemBase编号: 449147
• 分子式: C30H31N5O3
• 平均质量: 509.59884
• 单一同位素质量: 509.24268988
• SMILES: N1(C(=O)c2cc(nc3c2cccc3)c2cnccc2)CC(=O)N(CC(C1)OCc1ncccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccccn2)CN(CC1=O)C(=O)c1cc(nc2c1cccc2)c1cccnc1)C
• InChI: InChI=1S/C30H31N5O3/c1-21(2)16-34-17-24(38-20-23-9-5-6-13-32-23)18-35(19-29(34)36)30(37)26-14-28(22-8-7-12-31-15-22)33-27-11-4-3-10-25(26)27/h3-15,21,24H,16-20H2,1-2H3
• InChIKey: IHTWUKUMIDHKJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-4-[2-(pyridin-3-yl)quinoline-4-carbonyl]-1,4-diazepan-2-one
• IUPAC传统名: 1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-4-[2-(pyridin-3-yl)quinoline-4-carbonyl]-1,4-diazepan-2-one
• 别名: 1-isobutyl-6-(2-pyridinylmethoxy)-4-{[2-(3-pyridinyl)-4-quinolinyl]carbonyl}-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.433386
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0050802
• LogD (pH = 7.4): 3.0361247
• Log P: 3.0365314
• 摩尔折射率: 143.581 cm^3
• 极化性: 58.134422 Å^3
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.41
• LOG S: -4.79
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 6