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

• ChemBase编号: 594754
• 分子式: C24H30N2O6S
• 平均质量: 474.5698
• 单一同位素质量: 474.18245769
• SMILES: N1(C(=O)c2sc(cc2)C(=O)C)CC(=O)N(CC(C1)OCc1cc(cc(c1)OC)OC)C(C)C
• Canonical SMILES: COc1cc(COC2CN(CC(=O)N(C2)C(C)C)C(=O)c2ccc(s2)C(=O)C)cc(c1)OC
• InChI: InChI=1S/C24H30N2O6S/c1-15(2)26-12-20(32-14-17-8-18(30-4)10-19(9-17)31-5)11-25(13-23(26)28)24(29)22-7-6-21(33-22)16(3)27/h6-10,15,20H,11-14H2,1-5H3
• InChIKey: VSTVLKJVPGYVSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.683755
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0163796
• LogD (pH = 7.4): 2.0163796
• Log P: 2.0163796
• 摩尔折射率: 125.1579 cm^3
• 极化性: 48.03186 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: -2.62
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 5