methyl 3-[6-methoxy-3-oxo-4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]propanoate

• ChemBase编号: 400331
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: N1(C(=O)CN(CC(C1)OC)CCC(=O)OC)Cc1cnccc1
• Canonical SMILES: COC1CN(CCC(=O)OC)CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C16H23N3O4/c1-22-14-10-18(7-5-16(21)23-2)12-15(20)19(11-14)9-13-4-3-6-17-8-13/h3-4,6,8,14H,5,7,9-12H2,1-2H3
• InChIKey: AGDJIPAIMBPCIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[6-methoxy-3-oxo-4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]propanoate
• IUPAC传统名: methyl 3-[6-methoxy-3-oxo-4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]propanoate
• 别名: methyl 3-[6-methoxy-3-oxo-4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]propanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.795285
• LogD (pH = 7.4): -0.57072777
• Log P: -0.4824803
• 摩尔折射率: 84.4418 cm^3
• 极化性: 33.185963 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.16
• LOG S: 1.36
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5