1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-2-one

• ChemBase编号: 841630
• 分子式: C23H24N4O4S
• 平均质量: 452.52606
• 单一同位素质量: 452.15182627
• SMILES: N1(C(=O)c2scnc2)CC(=O)N(CC(C1)OCc1cnccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)c1scnc1
• InChI: InChI=1S/C23H24N4O4S/c1-30-19-6-4-17(5-7-19)11-26-12-20(31-15-18-3-2-8-24-9-18)13-27(14-22(26)28)23(29)21-10-25-16-32-21/h2-10,16,20H,11-15H2,1H3
• InChIKey: YRRCFJXWRHTLKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.387512
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0355805
• LogD (pH = 7.4): 1.094907
• Log P: 1.0957325
• 摩尔折射率: 119.8987 cm^3
• 极化性: 45.872814 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.14
• LOG S: -2.3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 6