1-cyclohexyl-4-(2-methyl-1,3-thiazole-4-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 361430
• 分子式: C22H28N4O3S
• 平均质量: 428.54772
• 单一同位素质量: 428.18821178
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2cnccc2)C2CCCCC2)nc(sc1)C
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1cccnc1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C22H28N4O3S/c1-16-24-20(15-30-16)22(28)25-11-19(29-14-17-6-5-9-23-10-17)12-26(21(27)13-25)18-7-3-2-4-8-18/h5-6,9-10,15,18-19H,2-4,7-8,11-14H2,1H3
• InChIKey: NLFYLLMRPRZMHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-(2-methyl-1,3-thiazole-4-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-4-(2-methyl-1,3-thiazole-4-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-4-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-6-(3-pyridinylmethoxy)-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): 1.6445262
• LogD (pH = 7.4): 1.7038513
• Log P: 1.7046767
• 摩尔折射率: 114.1217 cm^3
• 极化性: 43.993828 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.45
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5