6-[(3,5-dimethoxyphenyl)methoxy]-1-(propan-2-yl)-4-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-2-one

• ChemBase编号: 474376
• 分子式: C27H34N4O4
• 平均质量: 478.58326
• 单一同位素质量: 478.25800559
• SMILES: N1(C(=O)CN(Cc2n(c3ncccc3)ccc2)CC(C1)OCc1cc(cc(c1)OC)OC)C(C)C
• Canonical SMILES: COc1cc(COC2CN(CC(=O)N(C2)C(C)C)Cc2cccn2c2ccccn2)cc(c1)OC
• InChI: InChI=1S/C27H34N4O4/c1-20(2)31-17-25(35-19-21-12-23(33-3)14-24(13-21)34-4)16-29(18-27(31)32)15-22-8-7-11-30(22)26-9-5-6-10-28-26/h5-14,20,25H,15-19H2,1-4H3
• InChIKey: PQICSIFDHGNYRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3,5-dimethoxyphenyl)methoxy]-1-(propan-2-yl)-4-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-2-one
• IUPAC传统名: 6-[(3,5-dimethoxyphenyl)methoxy]-1-isopropyl-4-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}-1,4-diazepan-2-one
• 别名: 6-[(3,5-dimethoxybenzyl)oxy]-1-isopropyl-4-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-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): 2.108796
• LogD (pH = 7.4): 3.2399678
• Log P: 3.3151205
• 摩尔折射率: 145.5385 cm^3
• 极化性: 52.475853 Å^3
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.97
• LOG S: -3.03
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 6