1-benzyl-4-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 367561
• 分子式: C30H31N3O4
• 平均质量: 497.58484
• 单一同位素质量: 497.23145649
• SMILES: N1(C(=O)c2cc(C#CC(O)(C)C)ccc2)CC(=O)N(CC(C1)OCc1cnccc1)Cc1ccccc1
• Canonical SMILES: O=C1CN(CC(CN1Cc1ccccc1)OCc1cccnc1)C(=O)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C30H31N3O4/c1-30(2,36)14-13-23-10-6-12-26(16-23)29(35)33-20-27(37-22-25-11-7-15-31-17-25)19-32(28(34)21-33)18-24-8-4-3-5-9-24/h3-12,15-17,27,36H,18-22H2,1-2H3
• InChIKey: MPPWSSCWJLCZQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-benzyl-4-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-benzyl-4-[3-(3-hydroxy-3-methyl-1-butyn-1-yl)benzoyl]-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 13.7127285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8056698
• LogD (pH = 7.4): 2.864992
• Log P: 2.8658173
• 摩尔折射率: 139.9478 cm^3
• 极化性: 54.224422 Å^3
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -5.95
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 8