4-methyl-N-[2-(pyridin-3-yloxy)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase编号: 416943
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C(=O)(N1CCN(CCC1)C)Nc1c(Oc2cnccc2)cccc1
• Canonical SMILES: CN1CCCN(CC1)C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C18H22N4O2/c1-21-10-5-11-22(13-12-21)18(23)20-16-7-2-3-8-17(16)24-15-6-4-9-19-14-15/h2-4,6-9,14H,5,10-13H2,1H3,(H,20,23)
• InChIKey: MFIWNEHYTNOALG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[2-(pyridin-3-yloxy)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-methyl-N-[2-(pyridin-3-yloxy)phenyl]-1,4-diazepane-1-carboxamide
• 别名: 4-methyl-N-[2-(pyridin-3-yloxy)phenyl]-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.755389
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9775555
• LogD (pH = 7.4): 0.8297245
• Log P: 1.5144569
• 摩尔折射率: 94.3905 cm^3
• 极化性: 35.778015 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.37
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3