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

• ChemBase编号: 507449
• 分子式: C26H37N3O4
• 平均质量: 455.58968
• 单一同位素质量: 455.27840668
• SMILES: N1(C(=O)CN(CC(C1)OCc1ncccc1)C(Cc1cc(c(cc1)OC)OC)C)CC(C)C
• Canonical SMILES: COc1cc(ccc1OC)CC(N1CC(OCc2ccccn2)CN(C(=O)C1)CC(C)C)C
• InChI: InChI=1S/C26H37N3O4/c1-19(2)14-29-16-23(33-18-22-8-6-7-11-27-22)15-28(17-26(29)30)20(3)12-21-9-10-24(31-4)25(13-21)32-5/h6-11,13,19-20,23H,12,14-18H2,1-5H3
• InChIKey: VXTJVPQCBGGDCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3,4-dimethoxyphenyl)propan-2-yl]-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-[1-(3,4-dimethoxyphenyl)propan-2-yl]-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[2-(3,4-dimethoxyphenyl)-1-methylethyl]-1-isobutyl-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6034477
• LogD (pH = 7.4): 2.9572861
• Log P: 3.0967715
• 摩尔折射率: 128.8235 cm^3
• 极化性: 50.617195 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.59
• LOG S: -2.46
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 7