N-(4-cyano-2-ethylphenyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 421693
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C(=O)(N1CC(OCCC1)CN1CCCC1)Nc1c(cc(C#N)cc1)CC
• Canonical SMILES: CCc1cc(C#N)ccc1NC(=O)N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C20H28N4O2/c1-2-17-12-16(13-21)6-7-19(17)22-20(25)24-10-5-11-26-18(15-24)14-23-8-3-4-9-23/h6-7,12,18H,2-5,8-11,14-15H2,1H3,(H,22,25)
• InChIKey: KLFKYYMTTQTQIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-cyano-2-ethylphenyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-(4-cyano-2-ethylphenyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-(4-cyano-2-ethylphenyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.214869
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5172832
• LogD (pH = 7.4): 1.2047855
• Log P: 2.4645174
• 摩尔折射率: 103.9251 cm^3
• 极化性: 39.114986 Å^3
• 极化表面积: 68.6 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: 2.41
• LOG S: -4.12
• 极化表面积: 68.6 Å^2
• 可自由旋转的化学键: 4