2-{6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}-N-methylpyridine-3-carboxamide

• ChemBase编号: 599278
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(c(C(=O)NC)cccn1)N1CC(CN(C)C)COCC1
• Canonical SMILES: CNC(=O)c1cccnc1N1CCOCC(C1)CN(C)C
• InChI: InChI=1S/C15H24N4O2/c1-16-15(20)13-5-4-6-17-14(13)19-7-8-21-11-12(10-19)9-18(2)3/h4-6,12H,7-11H2,1-3H3,(H,16,20)
• InChIKey: UGTPTTNLYNKCAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}-N-methylpyridine-3-carboxamide
• IUPAC传统名: 2-{6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}-N-methylpyridine-3-carboxamide
• 别名: 2-{6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.1060505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0841715
• LogD (pH = 7.4): -1.5295196
• Log P: 0.38632107
• 摩尔折射率: 84.2693 cm^3
• 极化性: 31.476824 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4