6-[(dimethylamino)methyl]-N-{4-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}-1,4-oxazepane-4-carboxamide

• ChemBase编号: 663791
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(N1CC(CN(C)C)COCC1)Nc1ccc(/C=C/c2ncccc2)cc1
• Canonical SMILES: CN(CC1COCCN(C1)C(=O)Nc1ccc(cc1)/C=C/c1ccccn1)C
• InChI: InChI=1S/C22H28N4O2/c1-25(2)15-19-16-26(13-14-28-17-19)22(27)24-21-10-7-18(8-11-21)6-9-20-5-3-4-12-23-20/h3-12,19H,13-17H2,1-2H3,(H,24,27)/b9-6+
• InChIKey: CMPNFVJQSXBWEI-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(dimethylamino)methyl]-N-{4-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}-1,4-oxazepane-4-carboxamide
• IUPAC传统名: 6-[(dimethylamino)methyl]-N-{4-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}-1,4-oxazepane-4-carboxamide
• 别名: 6-[(dimethylamino)methyl]-N-{4-[(E)-2-pyridin-2-ylvinyl]phenyl}-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.462123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8195179
• LogD (pH = 7.4): 0.71642864
• Log P: 2.5345223
• 摩尔折射率: 113.8929 cm^3
• 极化性: 43.011406 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 1.87
• LOG S: -3.57
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5