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

• ChemBase编号: 486578
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: N1(C(=O)CN(Cc2n(c3ncccc3)ccc2)CC(C1)OCc1ncccc1)CC1CCOCC1
• Canonical SMILES: O=C1CN(CC(CN1CC1CCOCC1)OCc1ccccn1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C27H33N5O3/c33-27-20-30(17-24-7-5-13-32(24)26-8-2-4-12-29-26)18-25(35-21-23-6-1-3-11-28-23)19-31(27)16-22-9-14-34-15-10-22/h1-8,11-13,22,25H,9-10,14-21H2
• InChIKey: MZXOCSVRSOIJID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1737385
• LogD (pH = 7.4): 2.100201
• Log P: 2.1426663
• 摩尔折射率: 144.0591 cm^3
• 极化性: 52.031918 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.88
• LOG S: -1.62
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 8