1-cyclohexyl-4-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 400039
• 分子式: C27H33N5O2
• 平均质量: 459.58322
• 单一同位素质量: 459.26342532
• SMILES: N1(C(=O)CN(Cc2n(ccc2)c2cnccc2)CC(C1)OCc1cnccc1)C1CCCCC1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1cccnc1)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C27H33N5O2/c33-27-20-30(17-25-11-6-14-31(25)24-10-5-13-29-16-24)18-26(34-21-22-7-4-12-28-15-22)19-32(27)23-8-2-1-3-9-23/h4-7,10-16,23,26H,1-3,8-9,17-21H2
• InChIKey: AYLIEKLHYNNTKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-4-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-6-(3-pyridinylmethoxy)-4-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5081167
• LogD (pH = 7.4): 2.7792704
• Log P: 2.8442206
• 摩尔折射率: 141.9885 cm^3
• 极化性: 52.017445 Å^3
• 极化表面积: 63.49 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: 0
• Log P: 4.57
• LOG S: -2.43
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7