1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(naphthalen-1-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 317854
• 分子式: C27H29N5O2
• 平均质量: 455.55146
• 单一同位素质量: 455.23212519
• SMILES: N1(C(=O)CN(Cc2c3c(ccc2)cccc3)CC(C1)OCc1cnccc1)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN1CC(OCc2cccnc2)CN(CC1=O)Cc1cccc2c1cccc2
• InChI: InChI=1S/C27H29N5O2/c1-30-14-22(13-29-30)15-32-18-25(34-20-21-6-5-11-28-12-21)17-31(19-27(32)33)16-24-9-4-8-23-7-2-3-10-26(23)24/h2-14,25H,15-20H2,1H3
• InChIKey: NNXGQKSMXZPEPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(naphthalen-1-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-[(1-methylpyrazol-4-yl)methyl]-4-(naphthalen-1-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(1-naphthylmethyl)-6-(3-pyridinylmethoxy)-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): 0.5960653
• LogD (pH = 7.4): 2.2234833
• Log P: 2.5229127
• 摩尔折射率: 143.4675 cm^3
• 极化性: 52.128048 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: 3.69
• LOG S: -2.52
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7