2-(4-methoxyphenoxy)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 856381
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)COc2ccc(cc2)OC)CCN(Cc2cnccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC(=O)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H25N3O3/c1-25-18-5-7-19(8-6-18)26-16-20(24)23-11-3-10-22(12-13-23)15-17-4-2-9-21-14-17/h2,4-9,14H,3,10-13,15-16H2,1H3
• InChIKey: XXTZTBIUYUEJDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenoxy)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-methoxyphenoxy)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-[(4-methoxyphenoxy)acetyl]-4-(3-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 16.574463
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6368374
• LogD (pH = 7.4): 0.92300856
• Log P: 1.1901761
• 摩尔折射率: 100.0558 cm^3
• 极化性: 38.95217 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -1.61
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6