1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 600294
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: N1(C(=O)CCN(Cc2ccc(C#CC(O)(C)C)cc2)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CCC1=O)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C25H30N2O3/c1-25(2,29)13-11-20-7-9-21(10-8-20)18-26-14-12-24(28)27(16-15-26)19-22-5-4-6-23(17-22)30-3/h4-10,17,29H,12,14-16,18-19H2,1-3H3
• InChIKey: ZMFZNJAPOMZRJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-4-(3-methoxybenzyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.715974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0399348
• LogD (pH = 7.4): 2.6926033
• Log P: 3.068971
• 摩尔折射率: 117.6119 cm^3
• 极化性: 46.054523 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.04
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6