4-(5-acetylthiophene-3-carbonyl)-6-[(3,5-dimethoxyphenyl)methoxy]-1-(propan-2-yl)-1,4-diazepan-2-one

• ChemBase编号: 578085
• 分子式: C24H30N2O6S
• 平均质量: 474.5698
• 单一同位素质量: 474.18245769
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2cc(cc(c2)OC)OC)C(C)C)cc(sc1)C(=O)C
• Canonical SMILES: COc1cc(COC2CN(C(C)C)C(=O)CN(C2)C(=O)c2csc(c2)C(=O)C)cc(c1)OC
• InChI: InChI=1S/C24H30N2O6S/c1-15(2)26-11-21(32-13-17-6-19(30-4)9-20(7-17)31-5)10-25(12-23(26)28)24(29)18-8-22(16(3)27)33-14-18/h6-9,14-15,21H,10-13H2,1-5H3
• InChIKey: FALKSDXRFWEGOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-acetylthiophene-3-carbonyl)-6-[(3,5-dimethoxyphenyl)methoxy]-1-(propan-2-yl)-1,4-diazepan-2-one
• IUPAC传统名: 4-(5-acetylthiophene-3-carbonyl)-6-[(3,5-dimethoxyphenyl)methoxy]-1-isopropyl-1,4-diazepan-2-one
• 别名: 4-[(5-acetyl-3-thienyl)carbonyl]-6-[(3,5-dimethoxybenzyl)oxy]-1-isopropyl-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.763037
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8839401
• LogD (pH = 7.4): 1.8839401
• Log P: 1.8839401
• 摩尔折射率: 125.3738 cm^3
• 极化性: 48.026436 Å^3
• 极化表面积: 85.38 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: 6
• 质子供体: 0
• Log P: 3.75
• LOG S: -2.6
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 5