N-{1-oxaspiro[4.4]nonan-3-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

• ChemBase编号: 424492
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1c(noc1CCC(=O)NC1CC2(OC1)CCCC2)c1ccccc1
• Canonical SMILES: O=C(NC1COC2(C1)CCCC2)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H23N3O3/c23-16(20-15-12-19(24-13-15)10-4-5-11-19)8-9-17-21-18(22-25-17)14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2,(H,20,23)
• InChIKey: MIUIYHXUNDVSDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-oxaspiro[4.4]nonan-3-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• IUPAC传统名: N-{1-oxaspiro[4.4]nonan-3-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• 别名: N-1-oxaspiro[4.4]non-3-yl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.181256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5184827
• LogD (pH = 7.4): 2.5184827
• Log P: 2.5184827
• 摩尔折射率: 104.051 cm^3
• 极化性: 36.422142 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.92
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5