N-(6-cyanopyridin-3-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 328445
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: C(=O)(N1CC(OCCC1)CN1CCCC1)Nc1cnc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cn1)NC(=O)N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C17H23N5O2/c18-10-14-4-5-15(11-19-14)20-17(23)22-8-3-9-24-16(13-22)12-21-6-1-2-7-21/h4-5,11,16H,1-3,6-9,12-13H2,(H,20,23)
• InChIKey: JWFCXBLERAVDAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-cyanopyridin-3-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-(6-cyanopyridin-3-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-(6-cyanopyridin-3-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.008031
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3070948
• LogD (pH = 7.4): -0.5850329
• Log P: 0.6747052
• 摩尔折射率: 91.754 cm^3
• 极化性: 34.638275 Å^3
• 极化表面积: 81.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.56
• 极化表面积: 81.49 Å^2
• 可自由旋转的化学键: 3