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

• ChemBase编号: 541615
• 分子式: C26H27N5O3S
• 平均质量: 489.58928
• 单一同位素质量: 489.18346075
• SMILES: N1(C(=O)CN(Cc2cc3c(nsn3)cc2)CC(C1)OCc1cc(OC)ccc1)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(Cc2ccc3c(c2)nsn3)CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C26H27N5O3S/c1-33-22-7-4-5-20(11-22)18-34-23-15-30(13-19-8-9-24-25(12-19)29-35-28-24)17-26(32)31(16-23)14-21-6-2-3-10-27-21/h2-12,23H,13-18H2,1H3
• InChIKey: IAOZGMPPDKHAHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,1,3-benzothiadiazol-5-ylmethyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-(2,1,3-benzothiadiazol-5-ylmethyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• 别名: 4-(2,1,3-benzothiadiazol-5-ylmethyl)-6-[(3-methoxybenzyl)oxy]-1-(2-pyridinylmethyl)-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): 2.5442123
• LogD (pH = 7.4): 3.1559725
• Log P: 3.1730056
• 摩尔折射率: 134.5373 cm^3
• 极化性: 53.019306 Å^3
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.15
• LOG S: -2.37
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 7