4-(5-acetylthiophene-3-carbonyl)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 610038
• 分子式: C24H29N3O5S
• 平均质量: 471.56916
• 单一同位素质量: 471.18279204
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2cnccc2)CC2CCOCC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C1CN(CC(CN1CC1CCOCC1)OCc1cccnc1)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C24H29N3O5S/c1-17(28)22-9-20(16-33-22)24(30)27-13-21(32-15-19-3-2-6-25-10-19)12-26(23(29)14-27)11-18-4-7-31-8-5-18/h2-3,6,9-10,16,18,21H,4-5,7-8,11-15H2,1H3
• InChIKey: JOEHMSPCCFSSCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-acetylthiophene-3-carbonyl)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(5-acetylthiophene-3-carbonyl)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(5-acetyl-3-thienyl)carbonyl]-6-(3-pyridinylmethoxy)-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.763042
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5698666
• LogD (pH = 7.4): 0.6291887
• Log P: 0.6300141
• 摩尔折射率: 124.4166 cm^3
• 极化性: 47.58317 Å^3
• 极化表面积: 89.04 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: 6
• 质子供体: 0
• Log P: 1.51
• LOG S: -1.89
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 7