4-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one

• ChemBase编号: 849095
• 分子式: C29H36N2O5
• 平均质量: 492.60654
• 单一同位素质量: 492.26242226
• SMILES: N1(C(=O)c2ccc(C#CC(O)(C)C)cc2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CC(C)C
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)CC(C)C)C(=O)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C29H36N2O5/c1-21(2)16-30-17-26(36-20-23-7-6-8-25(15-23)35-5)18-31(19-27(30)32)28(33)24-11-9-22(10-12-24)13-14-29(3,4)34/h6-12,15,21,26,34H,16-20H2,1-5H3
• InChIKey: HQIDUXGGYPZEQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
• 别名: 4-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzoyl]-1-isobutyl-6-[(3-methoxybenzyl)oxy]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 13.709583
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4456487
• LogD (pH = 7.4): 3.4456484
• Log P: 3.4456487
• 摩尔折射率: 137.6995 cm^3
• 极化性: 53.577225 Å^3
• 极化表面积: 79.31 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: 5
• 质子供体: 1
• Log P: 4.22
• LOG S: -5.45
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 7