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

• ChemBase编号: 663583
• 分子式: C21H26N4O3S
• 平均质量: 414.52114
• 单一同位素质量: 414.17256171
• SMILES: N1(C(=O)c2scnc2)CC(=O)N(CC(C1)OCc1cnccc1)C1CCCCC1
• Canonical SMILES: O=C(c1scnc1)N1CC(OCc2cccnc2)CN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C21H26N4O3S/c26-20-13-24(21(27)19-10-23-15-29-19)11-18(28-14-16-5-4-8-22-9-16)12-25(20)17-6-2-1-3-7-17/h4-5,8-10,15,17-18H,1-3,6-7,11-14H2
• InChIKey: YDGGYMSNUJADJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-6-(pyridin-3-ylmethoxy)-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-6-(pyridin-3-ylmethoxy)-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-6-(3-pyridinylmethoxy)-4-(1,3-thiazol-5-ylcarbonyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.400988
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2680492
• LogD (pH = 7.4): 1.3273757
• Log P: 1.328201
• 摩尔折射率: 109.8371 cm^3
• 极化性: 42.24439 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: 2.65
• LOG S: -2.24
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5