1-cyclohexyl-6-(pyridin-3-ylmethoxy)-4-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-2-one

• ChemBase编号: 385044
• 分子式: C25H28N4O3S2
• 平均质量: 496.64482
• 单一同位素质量: 496.16028278
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1CC(=O)N(CC(C1)OCc1cnccc1)C1CCCCC1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1cccnc1)C(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C25H28N4O3S2/c30-23-15-28(25(31)21-17-34-24(27-21)22-9-5-11-33-22)13-20(32-16-18-6-4-10-26-12-18)14-29(23)19-7-2-1-3-8-19/h4-6,9-12,17,19-20H,1-3,7-8,13-16H2
• InChIKey: HRGUVEACPCLOET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-6-(pyridin-3-ylmethoxy)-4-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-6-(pyridin-3-ylmethoxy)-4-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-6-(3-pyridinylmethoxy)-4-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.399996
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3233826
• LogD (pH = 7.4): 3.382705
• Log P: 3.3835304
• 摩尔折射率: 141.6725 cm^3
• 极化性: 51.174805 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.63
• LOG S: -3.71
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6