1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-2-one

• ChemBase编号: 567391
• 分子式: C24H28N6O4
• 平均质量: 464.51692
• 单一同位素质量: 464.21720341
• SMILES: N1(C(=O)CN(C(=O)CCn2ncnc2)CC(C1)OCc1cnccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)CCn1cncn1
• InChI: InChI=1S/C24H28N6O4/c1-33-21-6-4-19(5-7-21)12-28-13-22(34-16-20-3-2-9-25-11-20)14-29(15-24(28)32)23(31)8-10-30-18-26-17-27-30/h2-7,9,11,17-18,22H,8,10,12-16H2,1H3
• InChIKey: NJKSKRYZCOGPPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-2-one
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-[3-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-2-one
• 别名: 1-(4-methoxybenzyl)-6-(3-pyridinylmethoxy)-4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.401323
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.04286328
• LogD (pH = 7.4): 0.102425374
• Log P: 0.10325378
• 摩尔折射率: 136.5115 cm^3
• 极化性: 47.893326 Å^3
• 极化表面积: 102.68 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: 2.28
• LOG S: -0.86
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 8