6-[(dimethylamino)methyl]-N-[4-(pyridin-3-yloxy)phenyl]-1,4-oxazepane-4-carboxamide

• ChemBase编号: 851427
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)(N1CC(CN(C)C)COCC1)Nc1ccc(Oc2cnccc2)cc1
• Canonical SMILES: CN(CC1COCCN(C1)C(=O)Nc1ccc(cc1)Oc1cccnc1)C
• InChI: InChI=1S/C20H26N4O3/c1-23(2)13-16-14-24(10-11-26-15-16)20(25)22-17-5-7-18(8-6-17)27-19-4-3-9-21-12-19/h3-9,12,16H,10-11,13-15H2,1-2H3,(H,22,25)
• InChIKey: HXSBQBVRZRUHLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(dimethylamino)methyl]-N-[4-(pyridin-3-yloxy)phenyl]-1,4-oxazepane-4-carboxamide
• IUPAC传统名: 6-[(dimethylamino)methyl]-N-[4-(pyridin-3-yloxy)phenyl]-1,4-oxazepane-4-carboxamide
• 别名: 6-[(dimethylamino)methyl]-N-[4-(pyridin-3-yloxy)phenyl]-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.863499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8820629
• LogD (pH = 7.4): -0.35663933
• Log P: 1.4613074
• 摩尔折射率: 105.126 cm^3
• 极化性: 40.155056 Å^3
• 极化表面积: 66.93 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: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.91
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5