4-(cyclohex-3-ene-1-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 496019
• 分子式: C23H28N4O3S
• 平均质量: 440.55842
• 单一同位素质量: 440.18821178
• SMILES: N1(C(=O)C2CC=CCC2)CC(=O)N(Cc2nc(sc2)C)CC(C1)OCc1ncccc1
• Canonical SMILES: Cc1scc(n1)CN1CC(OCc2ccccn2)CN(CC1=O)C(=O)C1CCC=CC1
• InChI: InChI=1S/C23H28N4O3S/c1-17-25-20(16-31-17)11-26-12-21(30-15-19-9-5-6-10-24-19)13-27(14-22(26)28)23(29)18-7-3-2-4-8-18/h2-3,5-6,9-10,16,18,21H,4,7-8,11-15H2,1H3
• InChIKey: FBJDRBFETQRYLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclohex-3-ene-1-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(cyclohex-3-ene-1-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-(3-cyclohexen-1-ylcarbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.384823
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2952576
• LogD (pH = 7.4): 1.304263
• Log P: 1.3043789
• 摩尔折射率: 118.696 cm^3
• 极化性: 45.777752 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: 2.49
• LOG S: -3.03
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6