2-(2,4-dimethoxyphenyl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 592606
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(N1CCN(c2cc(ncc2)C)CCC1)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)CC(=O)N1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C21H27N3O3/c1-16-13-18(7-8-22-16)23-9-4-10-24(12-11-23)21(25)14-17-5-6-19(26-2)15-20(17)27-3/h5-8,13,15H,4,9-12,14H2,1-3H3
• InChIKey: QWDJCYZXQXZWFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethoxyphenyl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,4-dimethoxyphenyl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-[(2,4-dimethoxyphenyl)acetyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.20002179
• LogD (pH = 7.4): 0.39496905
• Log P: 1.6479584
• 摩尔折射率: 105.7562 cm^3
• 极化性: 40.328754 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.84
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5