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

• ChemBase编号: 758256
• 分子式: C25H30N4O4S
• 平均质量: 482.5951
• 单一同位素质量: 482.19877646
• SMILES: N1(C(=O)CN(Cc2c(cc(cc2)OC)OC)CC(C1)OCc1ncccc1)Cc1nc(sc1)C
• Canonical SMILES: COc1ccc(c(c1)OC)CN1CC(OCc2ccccn2)CN(C(=O)C1)Cc1csc(n1)C
• InChI: InChI=1S/C25H30N4O4S/c1-18-27-21(17-34-18)12-29-14-23(33-16-20-6-4-5-9-26-20)13-28(15-25(29)30)11-19-7-8-22(31-2)10-24(19)32-3/h4-10,17,23H,11-16H2,1-3H3
• InChIKey: WJAHHEJRGTZAMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,4-dimethoxyphenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-[(2,4-dimethoxyphenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-(2,4-dimethoxybenzyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.1900733
• LogD (pH = 7.4): 1.7216959
• Log P: 1.7350346
• 摩尔折射率: 129.645 cm^3
• 极化性: 50.63265 Å^3
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.25
• LOG S: -1.76
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 7