1-cyclohexyl-4-(5-methylthiophene-2-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 314282
• 分子式: C23H29N3O3S
• 平均质量: 427.55966
• 单一同位素质量: 427.1929628
• SMILES: N1(C(=O)c2sc(cc2)C)CC(=O)N(CC(C1)OCc1cnccc1)C1CCCCC1
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CC(OCc2cccnc2)CN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C23H29N3O3S/c1-17-9-10-21(30-17)23(28)25-13-20(29-16-18-6-5-11-24-12-18)14-26(22(27)15-25)19-7-3-2-4-8-19/h5-6,9-12,19-20H,2-4,7-8,13-16H2,1H3
• InChIKey: IRIYQOSJEUUIBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-(5-methylthiophene-2-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-4-(5-methylthiophene-2-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-4-[(5-methyl-2-thienyl)carbonyl]-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.401022
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0355635
• LogD (pH = 7.4): 3.0948858
• Log P: 3.095711
• 摩尔折射率: 116.7908 cm^3
• 极化性: 44.84866 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.05
• LOG S: -3.78
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5