6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-2-one

• ChemBase编号: 317660
• 分子式: C28H30N6O3
• 平均质量: 498.5762
• 单一同位素质量: 498.23793885
• SMILES: n1(c(CN2CC(=O)N(CC(C2)OCc2cc(OC)ccc2)Cc2ncccc2)ccc1)c1ncccn1
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)Cc1ccccn1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C28H30N6O3/c1-36-25-10-4-7-22(15-25)21-37-26-18-32(17-24-9-5-14-34(24)28-30-12-6-13-31-28)20-27(35)33(19-26)16-23-8-2-3-11-29-23/h2-15,26H,16-21H2,1H3
• InChIKey: BKASSOZQUXXQJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-2-one
• IUPAC传统名: 6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-4-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-1,4-diazepan-2-one
• 别名: 6-[(3-methoxybenzyl)oxy]-1-(2-pyridinylmethyl)-4-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.8193171
• LogD (pH = 7.4): 2.6350827
• Log P: 2.6661718
• 摩尔折射率: 150.2951 cm^3
• 极化性: 54.086136 Å^3
• 极化表面积: 85.61 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: 8
• 质子供体: 0
• Log P: 3.1
• LOG S: -1.77
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 8