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

• ChemBase编号: 560007
• 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)OCc2ncccc2)C2CCCCC2)nc(sc1)C
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccccn1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C22H28N4O3S/c1-16-24-20(15-30-16)22(28)25-11-19(29-14-17-7-5-6-10-23-17)12-26(21(27)13-25)18-8-3-2-4-9-18/h5-7,10,15,18-19H,2-4,8-9,11-14H2,1H3
• InChIKey: CHJZZUGVXKUFEC-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-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-4-(2-methyl-1,3-thiazole-4-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-4-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-6-(2-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): 1.7780068
• LogD (pH = 7.4): 1.7860451
• Log P: 1.7861487
• 摩尔折射率: 113.5995 cm^3
• 极化性: 43.994915 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: -3.84
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5