N-ethyl-6-[(1,4-oxazepan-6-ylmethyl)amino]pyridine-3-carboxamide

• ChemBase编号: 322380
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c1(C(=O)NCC)cnc(NCC2CNCCOC2)cc1
• Canonical SMILES: CCNC(=O)c1ccc(nc1)NCC1CNCCOC1
• InChI: InChI=1S/C14H22N4O2/c1-2-16-14(19)12-3-4-13(18-9-12)17-8-11-7-15-5-6-20-10-11/h3-4,9,11,15H,2,5-8,10H2,1H3,(H,16,19)(H,17,18)
• InChIKey: OUUXTCGEKRVRFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-[(1,4-oxazepan-6-ylmethyl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-[(1,4-oxazepan-6-ylmethyl)amino]pyridine-3-carboxamide
• 别名: N-ethyl-6-[(1,4-oxazepan-6-ylmethyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.645882
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.5825748
• LogD (pH = 7.4): -2.3792527
• Log P: -0.27518466
• 摩尔折射率: 79.4884 cm^3
• 极化性: 29.638538 Å^3
• 极化表面积: 75.28 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: 3
• Log P: 0.43
• LOG S: -1.6
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 5