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

• ChemBase编号: 490325
• 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)OCc1cc(OC)ccc1)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(Cc2ccccn2)C(=O)CN(C1)C(=O)c1scnc1
• InChI: InChI=1S/C23H24N4O4S/c1-30-19-7-4-5-17(9-19)15-31-20-12-26(11-18-6-2-3-8-25-18)22(28)14-27(13-20)23(29)21-10-24-16-32-21/h2-10,16,20H,11-15H2,1H3
• InChIKey: QGOXXMWLYFKJPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.371685
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1595161
• LogD (pH = 7.4): 1.1769768
• Log P: 1.1772044
• 摩尔折射率: 119.3765 cm^3
• 极化性: 45.87358 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: -2.5
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 6