N-(1,4-oxazepan-6-ylmethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

• ChemBase编号: 541767
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1c(noc1CCC(=O)NCC1CNCCOC1)c1ccccc1
• Canonical SMILES: O=C(CCc1onc(n1)c1ccccc1)NCC1CNCCOC1
• InChI: InChI=1S/C17H22N4O3/c22-15(19-11-13-10-18-8-9-23-12-13)6-7-16-20-17(21-24-16)14-4-2-1-3-5-14/h1-5,13,18H,6-12H2,(H,19,22)
• InChIKey: LTENVCVPKYDMNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-oxazepan-6-ylmethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• IUPAC传统名: N-(1,4-oxazepan-6-ylmethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• 别名: N-(1,4-oxazepan-6-ylmethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.3749695
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.377625
• LogD (pH = 7.4): -1.2423544
• Log P: 0.9145101
• 摩尔折射率: 100.4944 cm^3
• 极化性: 34.99818 Å^3
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.17
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 6