4-(5-acetylthiophene-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one

• ChemBase编号: 633462
• 分子式: C24H30N2O5S
• 平均质量: 458.5704
• 单一同位素质量: 458.18754307
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2cc(OC)ccc2)CC(C)C)cc(sc1)C(=O)C
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(C)C)C(=O)CN(C1)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C24H30N2O5S/c1-16(2)10-25-11-21(31-14-18-6-5-7-20(8-18)30-4)12-26(13-23(25)28)24(29)19-9-22(17(3)27)32-15-19/h5-9,15-16,21H,10-14H2,1-4H3
• InChIKey: AKAUDLQILGTKMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-acetylthiophene-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-(5-acetylthiophene-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
• 别名: 4-[(5-acetyl-3-thienyl)carbonyl]-1-isobutyl-6-[(3-methoxybenzyl)oxy]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.763042
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5125315
• LogD (pH = 7.4): 2.5125315
• Log P: 2.5125315
• 摩尔折射率: 123.4874 cm^3
• 极化性: 47.317917 Å^3
• 极化表面积: 76.15 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: 0
• Log P: 4.13
• LOG S: -2.64
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6